REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1u60_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDANKLQQAV DQAYTQFHSL NGGQNADYIP FLANVPGQLA AVAIVTCDGN DATA SEQUENCE VYSAGDSDYR FALESISKVC TLALALEDVG PQAVQDKIGA DPTGLPFNSV DATA SEQUENCE IALELHGGKP LSPLVNAGAI ATTSLINAEN VEQRWQRILH IQQQLAGEQV DATA SEQUENCE ALSDEVNQSE QTTNFHNRAI AWLLYSAGYL YCDAMEACDV YTRQCSTLLN DATA SEQUENCE TIELATLGAT LAAGGVNPLT HKRVLQADNV PYILAEMMME GLYGRSGDWA DATA SEQUENCE YRVGLPGKSG VGGGILAVVP GVMGIAAFSP PLDEDGNSVR GQKMVASVAK DATA SEQUENCE QLGYNVFKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.890 176.870 0.033 0.000 1.165 2 L CA 0.000 54.871 54.840 0.051 0.000 0.813 2 L CB 0.000 42.097 42.059 0.064 0.000 0.961 3 D N 1.070 121.474 120.400 0.007 0.000 2.411 3 D HA 0.442 5.082 4.640 0.000 0.000 0.225 3 D C 0.729 177.003 176.300 -0.043 0.000 1.156 3 D CA 0.279 54.274 54.000 -0.008 0.000 0.874 3 D CB 2.021 42.809 40.800 -0.019 0.000 1.034 3 D HN 0.634 nan 8.370 nan 0.000 0.502 4 A N 4.778 127.600 122.820 0.003 0.000 1.978 4 A HA -0.225 4.095 4.320 0.000 0.000 0.220 4 A C 1.893 179.444 177.584 -0.056 0.000 1.170 4 A CA 1.041 53.079 52.037 0.002 0.000 0.636 4 A CB -0.221 18.912 19.000 0.221 0.000 0.810 4 A HN 0.590 nan 8.150 nan 0.000 0.448 5 N N -0.125 118.569 118.700 -0.010 0.000 2.166 5 N HA -0.164 4.576 4.740 0.000 0.000 0.186 5 N C 1.679 177.159 175.510 -0.049 0.000 1.019 5 N CA 1.651 54.696 53.050 -0.008 0.000 0.856 5 N CB -0.316 38.174 38.487 0.005 0.000 0.993 5 N HN 0.688 nan 8.380 nan 0.000 0.426 6 K N 0.520 120.877 120.400 -0.071 0.000 2.057 6 K HA -0.041 4.280 4.320 0.000 0.000 0.206 6 K C 1.818 178.344 176.600 -0.122 0.000 1.050 6 K CA 0.683 56.922 56.287 -0.079 0.000 0.935 6 K CB 0.008 32.464 32.500 -0.072 0.000 0.715 6 K HN -0.087 nan 8.250 nan 0.000 0.439 7 L N 1.180 122.261 121.223 -0.237 0.000 1.994 7 L HA -0.152 4.188 4.340 0.000 0.000 0.208 7 L C 2.585 179.277 176.870 -0.297 0.000 1.071 7 L CA 1.677 56.292 54.840 -0.375 0.000 0.745 7 L CB -0.933 40.627 42.059 -0.831 0.000 0.892 7 L HN 0.250 nan 8.230 nan 0.000 0.431 8 Q N -0.411 119.235 119.800 -0.257 0.000 2.096 8 Q HA -0.233 4.108 4.340 0.000 0.000 0.204 8 Q C 2.255 178.266 176.000 0.017 0.000 0.982 8 Q CA 1.705 57.512 55.803 0.007 0.000 0.850 8 Q CB -0.178 28.635 28.738 0.126 0.000 0.901 8 Q HN 0.517 nan 8.270 nan 0.000 0.422 9 Q N -0.822 118.973 119.800 -0.007 0.000 2.096 9 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 9 Q C 2.017 178.030 176.000 0.021 0.000 0.982 9 Q CA 1.552 57.361 55.803 0.009 0.000 0.850 9 Q CB -0.314 28.422 28.738 -0.004 0.000 0.901 9 Q HN 0.522 nan 8.270 nan 0.000 0.422 10 A N 0.105 122.928 122.820 0.005 0.000 1.873 10 A HA -0.135 4.185 4.320 0.000 0.000 0.215 10 A C 2.321 179.951 177.584 0.077 0.000 1.186 10 A CA 1.314 53.370 52.037 0.032 0.000 0.616 10 A CB -0.703 18.305 19.000 0.012 0.000 0.823 10 A HN 0.217 nan 8.150 nan 0.000 0.442 11 V N 0.739 120.699 119.914 0.076 0.000 2.295 11 V HA -0.246 3.874 4.120 0.000 0.000 0.246 11 V C 2.186 178.364 176.094 0.140 0.000 1.049 11 V CA 2.372 64.744 62.300 0.119 0.000 1.024 11 V CB -0.812 31.083 31.823 0.120 0.000 0.648 11 V HN 0.508 nan 8.190 nan 0.000 0.447 12 D N -0.556 119.908 120.400 0.106 0.000 2.144 12 D HA -0.191 4.449 4.640 0.000 0.000 0.199 12 D C 2.179 178.568 176.300 0.148 0.000 0.984 12 D CA 1.455 55.526 54.000 0.119 0.000 0.834 12 D CB -0.226 40.619 40.800 0.075 0.000 0.955 12 D HN 0.472 nan 8.370 nan 0.000 0.465 13 Q N 0.942 120.806 119.800 0.107 0.000 2.123 13 Q HA 0.026 4.366 4.340 0.000 0.000 0.199 13 Q C 1.865 177.931 176.000 0.110 0.000 0.966 13 Q CA 1.739 57.591 55.803 0.081 0.000 0.845 13 Q CB -0.423 28.345 28.738 0.049 0.000 0.907 13 Q HN 0.142 nan 8.270 nan 0.000 0.439 14 A N -0.372 122.557 122.820 0.180 0.000 1.902 14 A HA -0.191 4.129 4.320 0.000 0.000 0.217 14 A C 2.055 179.824 177.584 0.309 0.000 1.181 14 A CA 1.553 53.761 52.037 0.285 0.000 0.623 14 A CB -1.140 18.025 19.000 0.275 0.000 0.818 14 A HN 0.622 nan 8.150 nan 0.000 0.443 15 Y N 1.039 121.429 120.300 0.150 0.000 2.133 15 Y HA -0.172 4.379 4.550 0.000 0.000 0.287 15 Y C 2.688 178.684 175.900 0.159 0.000 1.134 15 Y CA 2.364 60.545 58.100 0.134 0.000 1.133 15 Y CB -0.849 37.638 38.460 0.045 0.000 0.987 15 Y HN 0.295 nan 8.280 nan 0.000 0.502 16 T N 0.499 115.114 114.554 0.101 0.000 2.653 16 T HA -0.343 4.007 4.350 0.000 0.000 0.268 16 T C 1.810 176.482 174.700 -0.048 0.000 1.035 16 T CA 2.083 64.203 62.100 0.034 0.000 1.154 16 T CB -0.378 68.521 68.868 0.050 0.000 0.862 16 T HN 0.519 nan 8.240 nan 0.000 0.441 17 Q N -0.919 118.781 119.800 -0.168 0.000 2.172 17 Q HA 0.002 4.342 4.340 0.000 0.000 0.200 17 Q C 1.052 176.647 176.000 -0.675 0.000 0.964 17 Q CA 1.205 56.705 55.803 -0.506 0.000 0.855 17 Q CB 0.075 28.347 28.738 -0.777 0.000 0.918 17 Q HN 0.566 nan 8.270 nan 0.000 0.444 18 F N -2.016 117.907 119.950 -0.045 0.000 2.767 18 F HA 0.156 4.684 4.527 0.000 0.000 0.323 18 F C 1.510 177.225 175.800 -0.142 0.000 1.091 18 F CA 0.101 58.055 58.000 -0.077 0.000 1.192 18 F CB 0.025 39.014 39.000 -0.018 0.000 1.056 18 F HN 0.219 nan 8.300 nan 0.000 0.571 19 H N -0.813 118.148 119.070 -0.181 0.000 2.456 19 H HA -0.039 4.518 4.556 0.000 0.000 0.296 19 H C 1.505 176.716 175.328 -0.195 0.000 1.079 19 H CA 1.550 57.422 56.048 -0.294 0.000 1.322 19 H CB -0.352 28.893 29.762 -0.862 0.000 1.388 19 H HN 0.085 nan 8.280 nan 0.000 0.538 20 S N 0.352 115.607 115.700 -0.742 0.000 2.601 20 S HA 0.181 4.651 4.470 0.000 0.000 0.244 20 S C 0.180 174.635 174.600 -0.242 0.000 1.001 20 S CA -0.801 57.108 58.200 -0.486 0.000 0.984 20 S CB -0.378 62.459 63.200 -0.604 0.000 0.842 20 S HN 0.304 nan 8.310 nan 0.000 0.474 21 L N 3.019 124.159 121.223 -0.138 0.000 2.455 21 L HA 0.338 4.678 4.340 0.000 0.000 0.272 21 L C -0.159 176.680 176.870 -0.052 0.000 1.174 21 L CA 0.317 55.132 54.840 -0.042 0.000 0.869 21 L CB -0.044 42.066 42.059 0.086 0.000 1.130 21 L HN 0.262 nan 8.230 nan 0.000 0.474 22 N N 2.880 121.554 118.700 -0.044 0.000 2.483 22 N HA 0.756 5.496 4.740 0.000 0.000 0.269 22 N C -0.399 175.094 175.510 -0.027 0.000 1.209 22 N CA 0.220 53.245 53.050 -0.043 0.000 0.969 22 N CB 1.002 39.465 38.487 -0.039 0.000 1.173 22 N HN 0.934 nan 8.380 nan 0.000 0.475 23 G N -0.663 108.118 108.800 -0.031 0.000 2.379 23 G HA2 0.440 4.400 3.960 0.000 0.000 0.609 23 G HA3 0.440 4.400 3.960 0.000 0.000 0.609 23 G C -0.240 174.642 174.900 -0.031 0.000 1.484 23 G CA -0.431 44.655 45.100 -0.024 0.000 0.921 23 G HN 0.950 nan 8.290 nan 0.000 0.658 24 G N -0.052 108.734 108.800 -0.023 0.000 2.782 24 G HA2 0.363 4.323 3.960 0.000 0.000 0.228 24 G HA3 0.363 4.323 3.960 0.000 0.000 0.228 24 G C -0.432 174.451 174.900 -0.028 0.000 1.372 24 G CA 0.466 45.551 45.100 -0.025 0.000 0.862 24 G HN 1.515 nan 8.290 nan 0.000 0.547 25 Q N -0.531 119.255 119.800 -0.025 0.000 2.377 25 Q HA 0.439 4.779 4.340 0.000 0.000 0.279 25 Q C -0.584 175.404 176.000 -0.020 0.000 1.049 25 Q CA -1.184 54.606 55.803 -0.022 0.000 0.825 25 Q CB 1.594 30.328 28.738 -0.008 0.000 1.401 25 Q HN 0.613 nan 8.270 nan 0.000 0.404 26 N N 1.045 119.732 118.700 -0.023 0.000 2.353 26 N HA 0.131 4.871 4.740 0.000 0.000 0.248 26 N C -0.524 174.992 175.510 0.010 0.000 1.240 26 N CA 0.332 53.375 53.050 -0.013 0.000 0.862 26 N CB 0.448 38.924 38.487 -0.018 0.000 1.086 26 N HN 0.668 nan 8.380 nan 0.000 0.453 27 A N 1.608 124.445 122.820 0.028 0.000 2.565 27 A HA 0.051 4.371 4.320 0.000 0.000 0.237 27 A C 0.444 178.026 177.584 -0.003 0.000 1.053 27 A CA 0.240 52.315 52.037 0.064 0.000 0.755 27 A CB 0.004 19.073 19.000 0.115 0.000 0.980 27 A HN 0.825 nan 8.150 nan 0.000 0.506 28 D N 0.072 120.488 120.400 0.027 0.000 2.562 28 D HA -0.020 4.620 4.640 0.000 0.000 0.246 28 D C 0.320 176.614 176.300 -0.011 0.000 1.347 28 D CA 0.322 54.308 54.000 -0.023 0.000 0.800 28 D CB -1.126 39.683 40.800 0.015 0.000 1.111 28 D HN 0.640 nan 8.370 nan 0.000 0.508 29 Y N 1.400 121.722 120.300 0.036 0.000 2.509 29 Y HA 0.284 4.834 4.550 0.000 0.000 0.293 29 Y C 0.663 176.589 175.900 0.044 0.000 1.133 29 Y CA -0.550 57.574 58.100 0.040 0.000 1.283 29 Y CB -0.465 38.017 38.460 0.037 0.000 1.001 29 Y HN 0.094 nan 8.280 nan 0.000 0.555 30 I N -3.763 116.540 120.570 -0.444 0.000 2.785 30 I HA 0.490 4.660 4.170 0.000 0.000 0.302 30 I C -2.428 173.622 176.117 -0.112 0.000 1.069 30 I CA -3.027 58.153 61.300 -0.201 0.000 1.045 30 I CB 2.257 40.125 38.000 -0.221 0.000 1.236 30 I HN -0.412 nan 8.210 nan 0.000 0.429 31 P HA -0.104 nan 4.420 nan 0.000 0.218 31 P C 1.489 178.814 177.300 0.042 0.000 1.149 31 P CA 1.203 64.310 63.100 0.012 0.000 0.817 31 P CB 0.007 31.726 31.700 0.032 0.000 0.785 32 F N 0.353 120.262 119.950 -0.069 0.000 2.095 32 F HA -0.202 4.326 4.527 0.000 0.000 0.298 32 F C 1.997 177.779 175.800 -0.031 0.000 1.104 32 F CA 1.579 59.555 58.000 -0.040 0.000 1.232 32 F CB -0.732 38.241 39.000 -0.044 0.000 0.987 32 F HN -0.258 nan 8.300 nan 0.000 0.475 33 L N -0.320 120.998 121.223 0.158 0.000 2.093 33 L HA -0.164 4.176 4.340 0.000 0.000 0.208 33 L C 2.736 179.592 176.870 -0.022 0.000 1.085 33 L CA 1.029 55.905 54.840 0.061 0.000 0.755 33 L CB -1.093 40.937 42.059 -0.048 0.000 0.904 33 L HN 0.231 nan 8.230 nan 0.000 0.435 34 A N -0.080 122.711 122.820 -0.049 0.000 2.015 34 A HA -0.151 4.169 4.320 0.000 0.000 0.219 34 A C 1.808 179.362 177.584 -0.050 0.000 1.163 34 A CA 1.554 53.566 52.037 -0.042 0.000 0.646 34 A CB -0.359 18.621 19.000 -0.033 0.000 0.806 34 A HN 0.430 nan 8.150 nan 0.000 0.448 35 N N -0.469 118.183 118.700 -0.080 0.000 2.280 35 N HA 0.108 4.848 4.740 0.000 0.000 0.192 35 N C -0.059 175.382 175.510 -0.116 0.000 1.109 35 N CA 0.088 53.081 53.050 -0.096 0.000 0.855 35 N CB 0.284 38.706 38.487 -0.109 0.000 0.974 35 N HN 0.187 nan 8.380 nan 0.000 0.482 36 V N 3.537 123.381 119.914 -0.117 0.000 2.529 36 V HA 0.073 4.193 4.120 0.000 0.000 0.292 36 V C -1.959 174.099 176.094 -0.061 0.000 1.028 36 V CA -1.099 61.163 62.300 -0.063 0.000 1.074 36 V CB 0.389 32.244 31.823 0.052 0.000 0.958 36 V HN 0.024 nan 8.190 nan 0.000 0.481 37 P HA 0.039 nan 4.420 nan 0.000 0.260 37 P C 1.061 178.285 177.300 -0.125 0.000 1.185 37 P CA 0.433 63.473 63.100 -0.100 0.000 0.763 37 P CB 0.532 32.167 31.700 -0.109 0.000 0.776 38 G N 3.306 112.043 108.800 -0.104 0.000 2.498 38 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 38 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 38 G C 0.959 175.768 174.900 -0.151 0.000 1.119 38 G CA 0.522 45.549 45.100 -0.121 0.000 0.766 38 G HN 0.467 nan 8.290 nan 0.000 0.552 39 Q N -0.313 119.410 119.800 -0.129 0.000 2.424 39 Q HA 0.305 4.645 4.340 0.000 0.000 0.204 39 Q C 0.907 176.836 176.000 -0.118 0.000 0.933 39 Q CA -0.159 55.580 55.803 -0.108 0.000 0.929 39 Q CB 0.029 28.730 28.738 -0.063 0.000 1.037 39 Q HN 0.376 nan 8.270 nan 0.000 0.511 40 L N 1.005 122.115 121.223 -0.188 0.000 2.514 40 L HA 0.265 4.605 4.340 0.000 0.000 0.280 40 L C -0.098 176.604 176.870 -0.279 0.000 1.223 40 L CA -0.210 54.513 54.840 -0.195 0.000 0.864 40 L CB 0.365 42.257 42.059 -0.279 0.000 1.118 40 L HN 0.118 nan 8.230 nan 0.000 0.494 41 A N 2.789 125.571 122.820 -0.062 0.000 2.577 41 A HA 0.888 5.208 4.320 0.000 0.000 0.297 41 A C -1.252 176.484 177.584 0.252 0.000 1.060 41 A CA 0.025 52.054 52.037 -0.013 0.000 0.697 41 A CB 1.701 20.749 19.000 0.081 0.000 1.281 41 A HN 0.851 nan 8.150 nan 0.000 0.402 42 A N 0.184 123.164 122.820 0.266 0.000 2.612 42 A HA 0.918 5.238 4.320 0.000 0.000 0.293 42 A C -1.450 176.293 177.584 0.265 0.000 1.075 42 A CA -0.123 52.084 52.037 0.284 0.000 0.680 42 A CB 1.320 20.513 19.000 0.321 0.000 1.279 42 A HN 2.368 nan 8.150 nan 0.000 0.411 43 V N -0.291 119.749 119.914 0.210 0.000 3.012 43 V HA 0.926 5.046 4.120 0.000 0.000 0.307 43 V C -0.813 175.374 176.094 0.155 0.000 1.166 43 V CA 0.367 62.786 62.300 0.198 0.000 0.974 43 V CB 1.812 33.772 31.823 0.228 0.000 1.040 43 V HN 2.529 nan 8.190 nan 0.000 0.428 44 A N 6.008 128.923 122.820 0.158 0.000 2.574 44 A HA 0.874 5.194 4.320 0.000 0.000 0.297 44 A C -1.540 176.136 177.584 0.154 0.000 1.062 44 A CA -0.560 51.565 52.037 0.146 0.000 0.686 44 A CB 1.639 20.713 19.000 0.123 0.000 1.285 44 A HN 0.882 nan 8.150 nan 0.000 0.403 45 I N 1.314 121.995 120.570 0.185 0.000 2.441 45 I HA 0.534 4.704 4.170 0.000 0.000 0.295 45 I C -0.842 175.391 176.117 0.193 0.000 0.994 45 I CA -1.004 60.412 61.300 0.194 0.000 1.144 45 I CB 2.029 40.167 38.000 0.231 0.000 1.314 45 I HN 0.328 nan 8.210 nan 0.000 0.445 46 V N 4.295 124.285 119.914 0.127 0.000 2.444 46 V HA 0.361 4.481 4.120 0.000 0.000 0.294 46 V C 0.295 176.438 176.094 0.081 0.000 1.022 46 V CA -0.603 61.748 62.300 0.085 0.000 0.850 46 V CB 1.821 33.661 31.823 0.030 0.000 0.992 46 V HN 0.884 nan 8.190 nan 0.000 0.426 47 T N 0.194 114.809 114.554 0.103 0.000 2.881 47 T HA 0.167 4.517 4.350 0.000 0.000 0.278 47 T C 1.555 176.277 174.700 0.036 0.000 0.982 47 T CA 0.060 62.208 62.100 0.081 0.000 0.989 47 T CB 1.221 70.170 68.868 0.134 0.000 1.058 47 T HN 0.923 nan 8.240 nan 0.000 0.529 48 C N -0.497 118.814 119.300 0.019 0.000 2.419 48 C HA 0.033 4.493 4.460 0.000 0.000 0.283 48 C C 1.576 176.582 174.990 0.027 0.000 1.373 48 C CA 0.443 59.467 59.018 0.009 0.000 1.781 48 C CB -1.440 26.298 27.740 -0.004 0.000 1.886 48 C HN 0.797 nan 8.230 nan 0.000 0.520 49 D N 0.782 121.208 120.400 0.044 0.000 2.340 49 D HA 0.257 4.897 4.640 0.000 0.000 0.220 49 D C 1.880 178.215 176.300 0.058 0.000 1.039 49 D CA 1.267 55.302 54.000 0.058 0.000 0.866 49 D CB -0.022 40.815 40.800 0.062 0.000 0.913 49 D HN 0.782 nan 8.370 nan 0.000 0.523 50 G N 1.042 109.859 108.800 0.029 0.000 2.136 50 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 50 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 50 G C 0.075 174.958 174.900 -0.028 0.000 0.989 50 G CA -0.456 44.639 45.100 -0.009 0.000 0.682 50 G HN 0.203 nan 8.290 nan 0.000 0.522 51 N N -0.251 118.440 118.700 -0.015 0.000 2.498 51 N HA 0.558 5.298 4.740 0.000 0.000 0.287 51 N C -0.106 175.270 175.510 -0.225 0.000 1.097 51 N CA -0.141 52.831 53.050 -0.131 0.000 0.973 51 N CB 2.144 40.594 38.487 -0.062 0.000 1.153 51 N HN 0.106 nan 8.380 nan 0.000 0.472 52 V N 2.705 122.357 119.914 -0.437 0.000 2.495 52 V HA 0.429 4.549 4.120 0.000 0.000 0.298 52 V C -1.176 174.578 176.094 -0.567 0.000 1.031 52 V CA -0.652 61.458 62.300 -0.317 0.000 0.871 52 V CB 0.774 32.498 31.823 -0.166 0.000 0.988 52 V HN 0.502 nan 8.190 nan 0.000 0.432 53 Y N 2.383 122.696 120.300 0.022 0.000 2.346 53 Y HA 0.677 5.227 4.550 0.000 0.000 0.332 53 Y C 0.306 176.220 175.900 0.023 0.000 0.985 53 Y CA -0.543 57.570 58.100 0.022 0.000 1.112 53 Y CB 2.324 40.804 38.460 0.034 0.000 1.170 53 Y HN 0.705 nan 8.280 nan 0.000 0.447 54 S N 1.416 117.182 115.700 0.110 0.000 2.588 54 S HA 1.005 5.475 4.470 0.000 0.000 0.275 54 S C -1.077 173.517 174.600 -0.011 0.000 1.130 54 S CA -0.811 57.423 58.200 0.057 0.000 0.855 54 S CB 2.316 65.532 63.200 0.026 0.000 1.116 54 S HN 0.997 nan 8.310 nan 0.000 0.472 55 A N 0.248 123.018 122.820 -0.082 0.000 2.549 55 A HA 0.996 5.316 4.320 0.000 0.000 0.297 55 A C 0.475 177.757 177.584 -0.504 0.000 1.061 55 A CA -0.098 51.748 52.037 -0.319 0.000 0.690 55 A CB 0.681 19.479 19.000 -0.337 0.000 1.287 55 A HN 2.720 nan 8.150 nan 0.000 0.402 56 G N 0.655 108.972 108.800 -0.804 0.000 2.542 56 G HA2 -0.125 3.835 3.960 0.000 0.000 0.235 56 G HA3 -0.125 3.835 3.960 0.000 0.000 0.235 56 G C -0.515 174.319 174.900 -0.109 0.000 1.286 56 G CA 0.082 44.827 45.100 -0.592 0.000 0.904 56 G HN 0.911 nan 8.290 nan 0.000 0.577 57 D N 1.798 122.248 120.400 0.084 0.000 2.934 57 D HA 0.285 4.925 4.640 0.000 0.000 0.237 57 D C 1.923 178.366 176.300 0.239 0.000 1.158 57 D CA 0.797 54.898 54.000 0.170 0.000 0.971 57 D CB -0.045 40.884 40.800 0.216 0.000 1.123 57 D HN 0.618 nan 8.370 nan 0.000 0.467 58 S N -0.921 114.866 115.700 0.145 0.000 2.561 58 S HA -0.130 4.340 4.470 0.000 0.000 0.225 58 S C 1.322 176.002 174.600 0.133 0.000 0.977 58 S CA 0.164 58.455 58.200 0.152 0.000 0.926 58 S CB 0.281 63.528 63.200 0.078 0.000 0.769 58 S HN 0.124 nan 8.310 nan 0.000 0.533 59 D N -0.081 120.396 120.400 0.128 0.000 2.367 59 D HA 0.093 4.733 4.640 0.000 0.000 0.207 59 D C -0.026 176.332 176.300 0.096 0.000 1.034 59 D CA -0.422 53.627 54.000 0.083 0.000 0.861 59 D CB -0.041 40.793 40.800 0.057 0.000 0.943 59 D HN 0.484 nan 8.370 nan 0.000 0.515 60 Y N 1.967 122.310 120.300 0.072 0.000 2.544 60 Y HA 0.156 4.707 4.550 0.000 0.000 0.330 60 Y C -0.077 175.819 175.900 -0.006 0.000 1.136 60 Y CA -0.086 58.057 58.100 0.071 0.000 1.417 60 Y CB 0.288 38.854 38.460 0.176 0.000 1.229 60 Y HN -0.191 nan 8.280 nan 0.000 0.532 61 R N 7.915 128.055 120.500 -0.600 0.000 2.202 61 R HA 0.307 4.647 4.340 0.000 0.000 0.334 61 R C -1.179 174.866 176.300 -0.425 0.000 1.036 61 R CA -0.472 55.343 56.100 -0.475 0.000 0.878 61 R CB 0.388 30.471 30.300 -0.362 0.000 1.067 61 R HN 0.598 nan 8.270 nan 0.000 0.457 62 F N -0.045 119.724 119.950 -0.302 0.000 2.594 62 F HA 0.766 5.293 4.527 0.000 0.000 0.335 62 F C -0.095 175.680 175.800 -0.042 0.000 1.058 62 F CA -1.825 56.103 58.000 -0.120 0.000 0.981 62 F CB 0.772 39.583 39.000 -0.315 0.000 1.289 62 F HN 0.398 nan 8.300 nan 0.000 0.490 63 A N 2.047 125.030 122.820 0.272 0.000 2.454 63 A HA 0.333 4.653 4.320 0.000 0.000 0.260 63 A C 0.955 178.618 177.584 0.131 0.000 1.106 63 A CA -0.405 51.697 52.037 0.108 0.000 0.780 63 A CB 0.129 19.203 19.000 0.123 0.000 1.044 63 A HN 1.041 nan 8.150 nan 0.000 0.498 64 L N 2.211 123.419 121.223 -0.026 0.000 2.046 64 L HA -0.088 4.252 4.340 0.000 0.000 0.208 64 L C 1.381 178.300 176.870 0.082 0.000 1.077 64 L CA 2.213 57.056 54.840 0.004 0.000 0.747 64 L CB -0.636 41.389 42.059 -0.058 0.000 0.896 64 L HN 0.915 nan 8.230 nan 0.000 0.432 65 E N -0.588 119.638 120.200 0.045 0.000 3.333 65 E HA -0.372 3.978 4.350 0.000 0.000 0.342 65 E C 1.412 178.047 176.600 0.058 0.000 1.501 65 E CA 1.689 58.120 56.400 0.051 0.000 1.770 65 E CB -1.712 28.055 29.700 0.111 0.000 1.817 65 E HN 0.511 nan 8.360 nan 0.000 0.485 66 S N 0.441 116.211 115.700 0.116 0.000 2.555 66 S HA 0.018 4.488 4.470 0.000 0.000 0.230 66 S C 2.036 176.728 174.600 0.153 0.000 0.978 66 S CA 1.122 59.430 58.200 0.180 0.000 0.934 66 S CB -0.392 62.980 63.200 0.286 0.000 0.766 66 S HN 0.408 nan 8.310 nan 0.000 0.533 67 I N 3.006 123.646 120.570 0.116 0.000 2.454 67 I HA -0.179 3.991 4.170 0.000 0.000 0.254 67 I C 2.788 178.947 176.117 0.069 0.000 1.156 67 I CA 1.135 62.486 61.300 0.086 0.000 1.433 67 I CB -0.656 37.398 38.000 0.090 0.000 1.082 67 I HN 0.513 nan 8.210 nan 0.000 0.432 68 S N 1.120 116.858 115.700 0.062 0.000 2.420 68 S HA -0.250 4.220 4.470 0.000 0.000 0.237 68 S C 1.844 176.501 174.600 0.094 0.000 1.023 68 S CA 1.138 59.371 58.200 0.055 0.000 0.991 68 S CB -0.479 62.733 63.200 0.019 0.000 0.792 68 S HN 0.470 nan 8.310 nan 0.000 0.488 69 K N 0.670 121.152 120.400 0.137 0.000 2.152 69 K HA -0.009 4.311 4.320 0.000 0.000 0.206 69 K C 2.015 178.674 176.600 0.099 0.000 1.048 69 K CA 1.350 57.734 56.287 0.162 0.000 0.933 69 K CB -0.473 32.138 32.500 0.185 0.000 0.721 69 K HN 0.327 nan 8.250 nan 0.000 0.447 70 V N 0.968 120.922 119.914 0.067 0.000 2.307 70 V HA -0.297 3.823 4.120 0.000 0.000 0.245 70 V C 2.404 178.522 176.094 0.040 0.000 1.045 70 V CA 1.609 63.935 62.300 0.044 0.000 1.024 70 V CB -0.524 31.314 31.823 0.026 0.000 0.651 70 V HN 0.433 nan 8.190 nan 0.000 0.449 71 C N -0.369 118.952 119.300 0.035 0.000 2.429 71 C HA -0.144 4.316 4.460 0.000 0.000 0.277 71 C C 2.965 177.976 174.990 0.034 0.000 1.262 71 C CA 1.495 60.526 59.018 0.021 0.000 1.733 71 C CB -1.403 26.339 27.740 0.003 0.000 2.010 71 C HN 0.582 nan 8.230 nan 0.000 0.483 72 T N 1.426 116.018 114.554 0.063 0.000 2.821 72 T HA -0.117 4.233 4.350 0.000 0.000 0.267 72 T C 1.732 176.472 174.700 0.066 0.000 1.046 72 T CA 1.182 63.329 62.100 0.078 0.000 1.139 72 T CB -0.378 68.566 68.868 0.125 0.000 0.871 72 T HN 0.418 nan 8.240 nan 0.000 0.454 73 L N 1.850 123.113 121.223 0.066 0.000 2.012 73 L HA -0.011 4.329 4.340 0.000 0.000 0.210 73 L C 2.588 179.481 176.870 0.038 0.000 1.073 73 L CA 2.069 56.940 54.840 0.052 0.000 0.748 73 L CB -1.153 40.937 42.059 0.053 0.000 0.891 73 L HN 0.215 nan 8.230 nan 0.000 0.431 74 A N -0.604 122.238 122.820 0.036 0.000 1.908 74 A HA -0.239 4.081 4.320 0.000 0.000 0.218 74 A C 2.271 179.867 177.584 0.021 0.000 1.181 74 A CA 2.133 54.188 52.037 0.029 0.000 0.627 74 A CB -1.104 17.907 19.000 0.019 0.000 0.818 74 A HN 0.518 nan 8.150 nan 0.000 0.445 75 L N -0.467 120.768 121.223 0.020 0.000 2.093 75 L HA 0.013 4.353 4.340 0.000 0.000 0.208 75 L C 2.641 179.519 176.870 0.014 0.000 1.085 75 L CA 2.064 56.913 54.840 0.016 0.000 0.755 75 L CB -0.814 41.257 42.059 0.019 0.000 0.904 75 L HN 0.340 nan 8.230 nan 0.000 0.435 76 A N -0.533 122.297 122.820 0.018 0.000 1.902 76 A HA -0.157 4.163 4.320 0.000 0.000 0.217 76 A C 2.253 179.827 177.584 -0.018 0.000 1.181 76 A CA 1.895 53.935 52.037 0.004 0.000 0.623 76 A CB -0.863 18.144 19.000 0.012 0.000 0.818 76 A HN 0.483 nan 8.150 nan 0.000 0.443 77 L N -0.516 120.698 121.223 -0.014 0.000 2.046 77 L HA -0.190 4.150 4.340 0.000 0.000 0.208 77 L C 2.652 179.509 176.870 -0.022 0.000 1.077 77 L CA 1.311 56.132 54.840 -0.032 0.000 0.747 77 L CB -0.494 41.561 42.059 -0.007 0.000 0.896 77 L HN 0.325 nan 8.230 nan 0.000 0.432 78 E N 0.053 120.251 120.200 -0.004 0.000 2.077 78 E HA -0.200 4.150 4.350 0.000 0.000 0.193 78 E C 1.807 178.401 176.600 -0.010 0.000 0.989 78 E CA 1.264 57.663 56.400 -0.001 0.000 0.800 78 E CB -0.249 29.455 29.700 0.006 0.000 0.746 78 E HN 0.492 nan 8.360 nan 0.000 0.452 79 D N -0.313 120.079 120.400 -0.013 0.000 2.123 79 D HA -0.101 4.539 4.640 0.000 0.000 0.200 79 D C 1.983 178.264 176.300 -0.031 0.000 0.976 79 D CA 1.552 55.542 54.000 -0.017 0.000 0.831 79 D CB 0.214 41.007 40.800 -0.012 0.000 0.974 79 D HN 0.243 nan 8.370 nan 0.000 0.469 80 V N -4.188 115.699 119.914 -0.046 0.000 3.548 80 V HA 0.579 4.699 4.120 0.000 0.000 0.279 80 V C 0.845 176.893 176.094 -0.078 0.000 1.446 80 V CA 0.577 62.838 62.300 -0.064 0.000 1.023 80 V CB 0.238 32.010 31.823 -0.086 0.000 0.820 80 V HN 0.218 nan 8.190 nan 0.000 0.438 81 G N 1.427 110.178 108.800 -0.082 0.000 2.699 81 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 81 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 81 G C -1.523 173.268 174.900 -0.182 0.000 1.301 81 G CA -0.134 44.901 45.100 -0.109 0.000 0.816 81 G HN 0.274 nan 8.290 nan 0.000 0.595 82 P HA -0.109 nan 4.420 nan 0.000 0.218 82 P C 1.547 178.653 177.300 -0.323 0.000 1.149 82 P CA 1.628 64.417 63.100 -0.518 0.000 0.817 82 P CB 0.181 31.148 31.700 -1.223 0.000 0.785 83 Q N 0.772 120.447 119.800 -0.208 0.000 2.084 83 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 83 Q C 2.258 178.196 176.000 -0.103 0.000 0.978 83 Q CA 2.186 57.916 55.803 -0.122 0.000 0.844 83 Q CB -1.354 27.337 28.738 -0.079 0.000 0.898 83 Q HN 0.161 nan 8.270 nan 0.000 0.426 84 A N -0.761 121.991 122.820 -0.113 0.000 1.898 84 A HA -0.107 4.213 4.320 0.000 0.000 0.216 84 A C 2.283 179.799 177.584 -0.114 0.000 1.181 84 A CA 1.543 53.512 52.037 -0.114 0.000 0.620 84 A CB -0.797 18.128 19.000 -0.125 0.000 0.819 84 A HN 0.263 nan 8.150 nan 0.000 0.442 85 V N -0.031 119.815 119.914 -0.114 0.000 2.343 85 V HA -0.317 3.804 4.120 0.000 0.000 0.247 85 V C 2.717 178.782 176.094 -0.048 0.000 1.051 85 V CA 2.343 64.594 62.300 -0.081 0.000 1.036 85 V CB -0.755 31.016 31.823 -0.087 0.000 0.654 85 V HN 0.768 nan 8.190 nan 0.000 0.451 86 Q N -0.534 119.228 119.800 -0.063 0.000 2.119 86 Q HA -0.232 4.108 4.340 0.000 0.000 0.201 86 Q C 1.870 177.874 176.000 0.006 0.000 0.972 86 Q CA 1.879 57.667 55.803 -0.025 0.000 0.847 86 Q CB -0.023 28.696 28.738 -0.032 0.000 0.903 86 Q HN 0.642 nan 8.270 nan 0.000 0.433 87 D N 0.057 120.455 120.400 -0.002 0.000 2.137 87 D HA -0.079 4.561 4.640 0.000 0.000 0.202 87 D C 1.406 177.764 176.300 0.097 0.000 0.970 87 D CA 1.124 55.144 54.000 0.033 0.000 0.837 87 D CB 0.096 40.895 40.800 -0.001 0.000 0.981 87 D HN 0.234 nan 8.370 nan 0.000 0.475 88 K N -0.382 120.048 120.400 0.051 0.000 2.323 88 K HA 0.111 4.431 4.320 0.000 0.000 0.197 88 K C 1.249 178.022 176.600 0.288 0.000 1.043 88 K CA 0.355 56.719 56.287 0.128 0.000 0.997 88 K CB 1.129 33.475 32.500 -0.257 0.000 0.807 88 K HN 0.098 nan 8.250 nan 0.000 0.497 89 I N -1.032 119.624 120.570 0.143 0.000 3.623 89 I HA 0.237 4.407 4.170 0.000 0.000 0.253 89 I C 0.978 177.114 176.117 0.031 0.000 1.144 89 I CA 0.635 62.001 61.300 0.110 0.000 1.461 89 I CB -0.240 37.806 38.000 0.078 0.000 1.575 89 I HN 0.173 nan 8.210 nan 0.000 0.445 90 G N 0.504 109.315 108.800 0.018 0.000 2.354 90 G HA2 0.308 4.268 3.960 0.000 0.000 0.582 90 G HA3 0.308 4.268 3.960 0.000 0.000 0.582 90 G C -0.640 174.260 174.900 -0.001 0.000 1.316 90 G CA -0.043 45.054 45.100 -0.005 0.000 0.995 90 G HN 0.553 nan 8.290 nan 0.000 0.573 91 A N -0.348 122.471 122.820 -0.001 0.000 2.624 91 A HA 0.593 4.913 4.320 0.000 0.000 0.287 91 A C -0.040 177.549 177.584 0.008 0.000 1.087 91 A CA 0.454 52.501 52.037 0.017 0.000 0.964 91 A CB 0.404 19.430 19.000 0.043 0.000 1.231 91 A HN 0.520 nan 8.150 nan 0.000 0.551 92 D N 1.526 121.912 120.400 -0.023 0.000 2.342 92 D HA 0.430 5.070 4.640 0.000 0.000 0.243 92 D C -2.860 173.414 176.300 -0.045 0.000 1.019 92 D CA -1.231 52.750 54.000 -0.031 0.000 0.864 92 D CB 2.028 42.796 40.800 -0.054 0.000 1.315 92 D HN 0.076 nan 8.370 nan 0.000 0.468 93 P HA 0.049 nan 4.420 nan 0.000 0.274 93 P C 0.693 177.971 177.300 -0.037 0.000 1.231 93 P CA -0.131 62.960 63.100 -0.015 0.000 0.790 93 P CB 0.828 32.535 31.700 0.012 0.000 0.951 94 T N -2.938 111.605 114.554 -0.019 0.000 3.057 94 T HA 0.216 4.566 4.350 0.000 0.000 0.254 94 T C 1.428 176.151 174.700 0.038 0.000 1.094 94 T CA 0.774 62.861 62.100 -0.023 0.000 1.088 94 T CB -0.910 67.955 68.868 -0.006 0.000 0.934 94 T HN 0.652 nan 8.240 nan 0.000 0.497 95 G N 1.120 109.948 108.800 0.046 0.000 2.184 95 G HA2 -0.200 3.760 3.960 0.000 0.000 0.264 95 G HA3 -0.200 3.760 3.960 0.000 0.000 0.264 95 G C -0.130 174.807 174.900 0.062 0.000 0.975 95 G CA 0.549 45.682 45.100 0.056 0.000 0.642 95 G HN 0.652 nan 8.290 nan 0.000 0.536 96 L N -0.339 120.925 121.223 0.069 0.000 2.359 96 L HA 0.583 4.923 4.340 0.000 0.000 0.256 96 L C -2.108 174.810 176.870 0.080 0.000 1.026 96 L CA -2.625 52.251 54.840 0.060 0.000 0.828 96 L CB 2.021 44.106 42.059 0.044 0.000 1.406 96 L HN -0.156 nan 8.230 nan 0.000 0.413 97 P HA 0.009 nan 4.420 nan 0.000 0.270 97 P C 0.538 177.857 177.300 0.033 0.000 1.227 97 P CA -0.245 62.897 63.100 0.070 0.000 0.788 97 P CB 0.237 31.933 31.700 -0.006 0.000 0.926 98 F N 0.735 120.638 119.950 -0.080 0.000 2.192 98 F HA -0.212 4.315 4.527 0.000 0.000 0.301 98 F C 0.963 176.738 175.800 -0.043 0.000 1.079 98 F CA 1.697 59.627 58.000 -0.118 0.000 1.303 98 F CB -1.420 37.232 39.000 -0.581 0.000 1.024 98 F HN 0.219 nan 8.300 nan 0.000 0.494 99 N N -0.306 117.771 118.700 -1.039 0.000 2.235 99 N HA 0.087 4.828 4.740 0.000 0.000 0.231 99 N C -0.145 175.178 175.510 -0.312 0.000 1.177 99 N CA 0.108 52.699 53.050 -0.764 0.000 0.874 99 N CB -0.419 37.281 38.487 -1.311 0.000 1.097 99 N HN 0.194 nan 8.380 nan 0.000 0.518 100 S N 0.624 116.199 115.700 -0.209 0.000 2.481 100 S HA 0.113 4.583 4.470 0.000 0.000 0.282 100 S C 1.367 175.956 174.600 -0.018 0.000 1.243 100 S CA -0.300 57.850 58.200 -0.084 0.000 1.078 100 S CB 0.283 63.456 63.200 -0.044 0.000 0.916 100 S HN 0.254 nan 8.310 nan 0.000 0.495 101 V N 5.008 124.931 119.914 0.016 0.000 3.235 101 V HA 0.109 4.229 4.120 0.000 0.000 0.259 101 V C 1.789 177.891 176.094 0.013 0.000 1.133 101 V CA 0.790 63.097 62.300 0.012 0.000 1.128 101 V CB -0.843 30.982 31.823 0.004 0.000 0.757 101 V HN 0.884 nan 8.190 nan 0.000 0.469 102 I N 1.674 122.252 120.570 0.014 0.000 2.208 102 I HA -0.232 3.938 4.170 0.000 0.000 0.245 102 I C 2.981 179.120 176.117 0.036 0.000 1.097 102 I CA 1.847 63.157 61.300 0.017 0.000 1.363 102 I CB -0.607 37.401 38.000 0.012 0.000 1.051 102 I HN 0.401 nan 8.210 nan 0.000 0.413 103 A N 0.983 123.833 122.820 0.049 0.000 1.883 103 A HA -0.199 4.121 4.320 0.000 0.000 0.217 103 A C 2.305 179.969 177.584 0.133 0.000 1.186 103 A CA 1.563 53.664 52.037 0.107 0.000 0.624 103 A CB -0.889 18.144 19.000 0.055 0.000 0.822 103 A HN 0.385 nan 8.150 nan 0.000 0.444 104 L N -1.188 120.065 121.223 0.051 0.000 1.994 104 L HA -0.217 4.123 4.340 0.000 0.000 0.208 104 L C 2.710 179.603 176.870 0.038 0.000 1.071 104 L CA 2.001 56.857 54.840 0.027 0.000 0.745 104 L CB -0.596 41.462 42.059 -0.001 0.000 0.892 104 L HN 0.519 nan 8.230 nan 0.000 0.431 105 E N 0.177 120.391 120.200 0.024 0.000 2.204 105 E HA -0.170 4.180 4.350 0.000 0.000 0.194 105 E C 2.239 178.828 176.600 -0.019 0.000 0.989 105 E CA 0.597 57.002 56.400 0.009 0.000 0.824 105 E CB 0.066 29.768 29.700 0.004 0.000 0.756 105 E HN 0.456 nan 8.360 nan 0.000 0.477 106 L N -0.067 121.131 121.223 -0.041 0.000 2.478 106 L HA -0.059 4.281 4.340 0.000 0.000 0.223 106 L C 1.110 177.744 176.870 -0.393 0.000 1.140 106 L CA 0.536 55.265 54.840 -0.184 0.000 0.842 106 L CB 0.004 41.931 42.059 -0.220 0.000 0.953 106 L HN 0.204 nan 8.230 nan 0.000 0.452 107 H N -0.787 118.265 119.070 -0.030 0.000 2.575 107 H HA 0.216 4.772 4.556 0.000 0.000 0.256 107 H C 1.141 176.440 175.328 -0.048 0.000 1.162 107 H CA 0.523 56.545 56.048 -0.043 0.000 0.969 107 H CB 0.800 30.521 29.762 -0.069 0.000 1.796 107 H HN 0.254 nan 8.280 nan 0.000 0.607 108 G N 1.040 109.863 108.800 0.037 0.000 2.283 108 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 108 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 108 G C 1.270 176.220 174.900 0.084 0.000 1.029 108 G CA 0.767 45.903 45.100 0.060 0.000 0.840 108 G HN 0.888 nan 8.290 nan 0.000 0.505 109 G N -1.247 107.567 108.800 0.023 0.000 2.213 109 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 109 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 109 G C 0.405 175.119 174.900 -0.310 0.000 0.991 109 G CA 1.088 46.190 45.100 0.002 0.000 0.629 109 G HN 1.244 nan 8.290 nan 0.000 0.517 110 K N 1.769 121.820 120.400 -0.583 0.000 2.339 110 K HA 0.405 4.725 4.320 0.000 0.000 0.286 110 K C -0.893 175.440 176.600 -0.445 0.000 1.050 110 K CA -1.242 54.438 56.287 -1.013 0.000 0.956 110 K CB 1.282 33.348 32.500 -0.723 0.000 0.990 110 K HN 0.044 nan 8.250 nan 0.000 0.475 111 P HA -0.059 nan 4.420 nan 0.000 0.231 111 P C 0.373 177.581 177.300 -0.153 0.000 1.168 111 P CA 0.343 63.338 63.100 -0.174 0.000 0.779 111 P CB 0.225 31.865 31.700 -0.100 0.000 0.844 112 L N -2.394 118.721 121.223 -0.181 0.000 3.015 112 L HA -0.203 4.137 4.340 0.000 0.000 0.389 112 L C 0.488 177.305 176.870 -0.089 0.000 0.737 112 L CA 2.061 56.800 54.840 -0.169 0.000 3.213 112 L CB -2.117 39.781 42.059 -0.269 0.000 0.600 112 L HN 0.241 nan 8.230 nan 0.000 0.774 113 S N -0.741 114.924 115.700 -0.058 0.000 2.571 113 S HA 0.705 5.176 4.470 0.000 0.000 0.284 113 S C -2.173 172.428 174.600 0.002 0.000 1.128 113 S CA -0.733 57.455 58.200 -0.021 0.000 0.970 113 S CB 2.107 65.297 63.200 -0.016 0.000 1.039 113 S HN 0.025 nan 8.310 nan 0.000 0.485 114 P HA 0.072 nan 4.420 nan 0.000 0.234 114 P C 0.735 178.065 177.300 0.051 0.000 1.167 114 P CA 0.648 63.771 63.100 0.037 0.000 0.763 114 P CB 0.003 31.729 31.700 0.043 0.000 0.835 115 L N -1.267 119.977 121.223 0.035 0.000 2.640 115 L HA 0.131 4.471 4.340 0.000 0.000 0.230 115 L C 1.106 178.038 176.870 0.104 0.000 1.123 115 L CA -0.219 54.642 54.840 0.036 0.000 0.900 115 L CB 0.170 42.199 42.059 -0.050 0.000 1.146 115 L HN -0.152 nan 8.230 nan 0.000 0.484 116 V N -3.909 116.079 119.914 0.124 0.000 2.997 116 V HA 0.357 4.477 4.120 0.000 0.000 0.311 116 V C 1.171 177.350 176.094 0.141 0.000 1.066 116 V CA -0.586 61.847 62.300 0.222 0.000 1.039 116 V CB 1.107 33.019 31.823 0.148 0.000 1.081 116 V HN 0.037 nan 8.190 nan 0.000 0.467 117 N N 1.816 120.603 118.700 0.145 0.000 2.094 117 N HA -0.141 4.599 4.740 0.000 0.000 0.191 117 N C 1.828 177.249 175.510 -0.148 0.000 1.023 117 N CA 2.239 55.283 53.050 -0.009 0.000 0.857 117 N CB -0.677 37.828 38.487 0.030 0.000 1.013 117 N HN 0.946 nan 8.380 nan 0.000 0.426 118 A N 0.131 122.902 122.820 -0.081 0.000 1.877 118 A HA 0.012 4.332 4.320 0.000 0.000 0.216 118 A C 2.378 179.912 177.584 -0.083 0.000 1.186 118 A CA 1.881 53.862 52.037 -0.093 0.000 0.620 118 A CB -1.252 17.710 19.000 -0.063 0.000 0.822 118 A HN 0.367 nan 8.150 nan 0.000 0.443 119 G N -0.759 108.013 108.800 -0.046 0.000 2.422 119 G HA2 0.059 4.019 3.960 0.000 0.000 0.218 119 G HA3 0.059 4.019 3.960 0.000 0.000 0.218 119 G C 1.669 176.565 174.900 -0.008 0.000 1.140 119 G CA 1.345 46.436 45.100 -0.014 0.000 0.775 119 G HN 0.774 nan 8.290 nan 0.000 0.545 120 A N 0.763 123.555 122.820 -0.046 0.000 1.898 120 A HA 0.109 4.429 4.320 0.000 0.000 0.216 120 A C 2.363 179.878 177.584 -0.114 0.000 1.181 120 A CA 1.097 53.116 52.037 -0.029 0.000 0.620 120 A CB -0.316 18.688 19.000 0.006 0.000 0.819 120 A HN 0.351 nan 8.150 nan 0.000 0.442 121 I N -0.127 120.249 120.570 -0.323 0.000 2.226 121 I HA -0.286 3.884 4.170 0.000 0.000 0.245 121 I C 2.946 179.034 176.117 -0.049 0.000 1.100 121 I CA 1.068 62.219 61.300 -0.247 0.000 1.374 121 I CB -0.268 37.545 38.000 -0.310 0.000 1.057 121 I HN 0.354 nan 8.210 nan 0.000 0.413 122 A N 0.191 123.000 122.820 -0.017 0.000 1.902 122 A HA -0.197 4.123 4.320 0.000 0.000 0.217 122 A C 2.381 180.074 177.584 0.181 0.000 1.181 122 A CA 2.411 54.498 52.037 0.085 0.000 0.623 122 A CB -1.050 18.021 19.000 0.119 0.000 0.818 122 A HN 0.389 nan 8.150 nan 0.000 0.443 123 T N -0.342 114.288 114.554 0.126 0.000 2.777 123 T HA -0.102 4.248 4.350 0.000 0.000 0.266 123 T C 1.987 176.766 174.700 0.131 0.000 1.040 123 T CA 1.823 63.998 62.100 0.125 0.000 1.141 123 T CB -0.545 68.381 68.868 0.097 0.000 0.868 123 T HN 0.531 nan 8.240 nan 0.000 0.444 124 T N 2.246 116.886 114.554 0.142 0.000 2.759 124 T HA -0.134 4.216 4.350 0.000 0.000 0.269 124 T C 2.350 177.133 174.700 0.138 0.000 1.042 124 T CA 1.635 63.831 62.100 0.160 0.000 1.140 124 T CB -0.432 68.566 68.868 0.216 0.000 0.864 124 T HN 0.611 nan 8.240 nan 0.000 0.455 125 S N 0.660 116.444 115.700 0.140 0.000 2.489 125 S HA 0.079 4.549 4.470 0.000 0.000 0.228 125 S C 1.834 176.559 174.600 0.208 0.000 0.995 125 S CA 0.186 58.476 58.200 0.151 0.000 0.934 125 S CB -0.303 62.967 63.200 0.116 0.000 0.771 125 S HN 0.299 nan 8.310 nan 0.000 0.522 126 L N 1.106 122.450 121.223 0.201 0.000 2.375 126 L HA 0.429 4.769 4.340 0.000 0.000 0.215 126 L C 0.144 177.045 176.870 0.052 0.000 1.108 126 L CA 0.254 55.163 54.840 0.116 0.000 0.830 126 L CB -0.447 41.636 42.059 0.040 0.000 0.959 126 L HN 0.191 nan 8.230 nan 0.000 0.457 127 I N 1.312 121.924 120.570 0.069 0.000 2.845 127 I HA -0.156 4.014 4.170 0.000 0.000 0.296 127 I C 0.567 176.709 176.117 0.041 0.000 1.216 127 I CA 0.233 61.562 61.300 0.049 0.000 1.438 127 I CB -0.825 37.215 38.000 0.067 0.000 1.342 127 I HN 0.332 nan 8.210 nan 0.000 0.577 128 N N 4.346 123.059 118.700 0.022 0.000 2.447 128 N HA 0.371 5.111 4.740 0.000 0.000 0.263 128 N C -0.376 175.148 175.510 0.023 0.000 1.226 128 N CA -0.045 53.015 53.050 0.017 0.000 0.906 128 N CB 0.525 39.014 38.487 0.004 0.000 1.060 128 N HN 0.783 nan 8.380 nan 0.000 0.468 129 A N 1.921 124.758 122.820 0.028 0.000 2.583 129 A HA 0.179 4.499 4.320 0.000 0.000 0.298 129 A C 0.000 177.602 177.584 0.029 0.000 1.055 129 A CA -0.688 51.367 52.037 0.030 0.000 0.714 129 A CB 1.068 20.096 19.000 0.045 0.000 1.277 129 A HN 0.714 nan 8.150 nan 0.000 0.406 130 E N 0.095 120.309 120.200 0.023 0.000 2.385 130 E HA 0.023 4.374 4.350 0.000 0.000 0.194 130 E C 0.123 176.740 176.600 0.027 0.000 1.013 130 E CA 1.150 57.563 56.400 0.022 0.000 0.866 130 E CB 0.120 29.828 29.700 0.014 0.000 0.832 130 E HN 0.763 nan 8.360 nan 0.000 0.500 131 N N -2.979 115.741 118.700 0.033 0.000 3.116 131 N HA -0.008 4.732 4.740 0.000 0.000 0.244 131 N C 0.061 175.602 175.510 0.052 0.000 1.485 131 N CA -0.572 52.501 53.050 0.038 0.000 0.884 131 N CB 1.104 39.610 38.487 0.032 0.000 1.415 131 N HN -0.184 nan 8.380 nan 0.000 0.524 132 V N -0.072 119.874 119.914 0.053 0.000 2.407 132 V HA -0.175 3.945 4.120 0.000 0.000 0.248 132 V C 1.470 177.630 176.094 0.111 0.000 1.055 132 V CA 1.993 64.335 62.300 0.069 0.000 1.049 132 V CB -0.641 31.209 31.823 0.044 0.000 0.662 132 V HN 0.666 nan 8.190 nan 0.000 0.455 133 E N -0.474 119.786 120.200 0.100 0.000 2.152 133 E HA -0.236 4.114 4.350 0.000 0.000 0.192 133 E C 2.080 178.756 176.600 0.127 0.000 0.983 133 E CA 1.442 57.927 56.400 0.142 0.000 0.818 133 E CB -0.282 29.479 29.700 0.101 0.000 0.758 133 E HN 0.784 nan 8.360 nan 0.000 0.467 134 Q N 0.800 120.644 119.800 0.072 0.000 2.119 134 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 134 Q C 2.300 178.326 176.000 0.045 0.000 0.972 134 Q CA 0.952 56.776 55.803 0.034 0.000 0.847 134 Q CB 0.081 28.830 28.738 0.018 0.000 0.903 134 Q HN 0.075 nan 8.270 nan 0.000 0.433 135 R N -0.029 120.523 120.500 0.087 0.000 2.083 135 R HA -0.194 4.146 4.340 0.000 0.000 0.237 135 R C 2.134 178.530 176.300 0.160 0.000 1.137 135 R CA 1.844 58.009 56.100 0.108 0.000 0.951 135 R CB -0.615 29.758 30.300 0.122 0.000 0.851 135 R HN 0.581 nan 8.270 nan 0.000 0.434 136 W N 1.093 122.398 121.300 0.007 0.000 2.355 136 W HA -0.226 4.434 4.660 0.000 0.000 0.309 136 W C 1.546 178.068 176.519 0.005 0.000 1.206 136 W CA 0.783 58.129 57.345 0.002 0.000 1.284 136 W CB -0.065 29.390 29.460 -0.008 0.000 1.145 136 W HN 0.200 nan 8.180 nan 0.000 0.502 137 Q N 0.679 120.318 119.800 -0.267 0.000 2.096 137 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 137 Q C 2.191 178.003 176.000 -0.312 0.000 0.982 137 Q CA 1.737 57.299 55.803 -0.403 0.000 0.850 137 Q CB -0.716 27.912 28.738 -0.183 0.000 0.901 137 Q HN 0.473 nan 8.270 nan 0.000 0.422 138 R N -0.148 120.252 120.500 -0.167 0.000 2.096 138 R HA -0.030 4.310 4.340 0.000 0.000 0.235 138 R C 2.391 178.634 176.300 -0.095 0.000 1.127 138 R CA 0.955 57.002 56.100 -0.087 0.000 0.968 138 R CB -0.261 30.017 30.300 -0.037 0.000 0.861 138 R HN 0.254 nan 8.270 nan 0.000 0.440 139 I N 0.415 120.898 120.570 -0.146 0.000 2.286 139 I HA -0.242 3.928 4.170 0.000 0.000 0.245 139 I C 2.266 178.212 176.117 -0.285 0.000 1.104 139 I CA 0.603 61.828 61.300 -0.125 0.000 1.397 139 I CB -0.130 37.890 38.000 0.034 0.000 1.072 139 I HN 0.119 nan 8.210 nan 0.000 0.417 140 L N 0.509 121.331 121.223 -0.669 0.000 2.046 140 L HA -0.278 4.062 4.340 0.000 0.000 0.208 140 L C 2.569 179.246 176.870 -0.323 0.000 1.077 140 L CA 2.090 56.513 54.840 -0.695 0.000 0.747 140 L CB -0.866 40.500 42.059 -1.156 0.000 0.896 140 L HN 0.251 nan 8.230 nan 0.000 0.432 141 H N -0.738 118.134 119.070 -0.330 0.000 2.353 141 H HA -0.171 4.385 4.556 0.000 0.000 0.300 141 H C 2.199 177.437 175.328 -0.149 0.000 1.090 141 H CA 2.377 58.302 56.048 -0.206 0.000 1.327 141 H CB -0.180 29.480 29.762 -0.171 0.000 1.383 141 H HN 0.469 nan 8.280 nan 0.000 0.508 142 I N -0.060 120.415 120.570 -0.158 0.000 2.315 142 I HA -0.262 3.908 4.170 0.000 0.000 0.248 142 I C 1.977 177.995 176.117 -0.165 0.000 1.117 142 I CA 1.128 62.329 61.300 -0.165 0.000 1.404 142 I CB -0.193 37.767 38.000 -0.067 0.000 1.071 142 I HN 0.448 nan 8.210 nan 0.000 0.419 143 Q N 0.104 119.816 119.800 -0.145 0.000 2.077 143 Q HA -0.320 4.020 4.340 0.000 0.000 0.206 143 Q C 2.158 178.066 176.000 -0.154 0.000 0.989 143 Q CA 2.015 57.744 55.803 -0.124 0.000 0.853 143 Q CB -0.252 28.423 28.738 -0.105 0.000 0.907 143 Q HN 0.642 nan 8.270 nan 0.000 0.418 144 Q N 0.280 119.960 119.800 -0.201 0.000 2.119 144 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 144 Q C 2.118 177.984 176.000 -0.223 0.000 0.972 144 Q CA 1.121 56.802 55.803 -0.202 0.000 0.847 144 Q CB -0.007 28.603 28.738 -0.214 0.000 0.903 144 Q HN 0.434 nan 8.270 nan 0.000 0.433 145 Q N 0.240 119.856 119.800 -0.305 0.000 2.084 145 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 145 Q C 2.107 178.013 176.000 -0.157 0.000 0.978 145 Q CA 1.067 56.717 55.803 -0.256 0.000 0.844 145 Q CB -0.017 28.538 28.738 -0.305 0.000 0.898 145 Q HN 0.388 nan 8.270 nan 0.000 0.426 146 L N -0.843 120.298 121.223 -0.137 0.000 2.095 146 L HA -0.053 4.287 4.340 0.000 0.000 0.204 146 L C 2.139 178.958 176.870 -0.085 0.000 1.080 146 L CA 1.045 55.829 54.840 -0.093 0.000 0.759 146 L CB -0.182 41.833 42.059 -0.072 0.000 0.914 146 L HN 0.159 nan 8.230 nan 0.000 0.439 147 A N -1.181 121.581 122.820 -0.096 0.000 2.127 147 A HA 0.548 4.868 4.320 0.000 0.000 0.204 147 A C 0.888 178.414 177.584 -0.096 0.000 1.243 147 A CA 0.634 52.619 52.037 -0.087 0.000 0.887 147 A CB 0.620 19.567 19.000 -0.089 0.000 0.933 147 A HN 0.357 nan 8.150 nan 0.000 0.479 148 G N -0.015 108.719 108.800 -0.110 0.000 2.306 148 G HA2 0.258 4.218 3.960 0.000 0.000 0.340 148 G HA3 0.258 4.218 3.960 0.000 0.000 0.340 148 G C -0.016 174.818 174.900 -0.110 0.000 1.630 148 G CA 0.106 45.143 45.100 -0.105 0.000 0.937 148 G HN 0.403 nan 8.290 nan 0.000 0.693 149 E N 0.120 120.261 120.200 -0.099 0.000 2.265 149 E HA -0.174 4.176 4.350 0.000 0.000 0.196 149 E C 1.414 177.966 176.600 -0.081 0.000 0.996 149 E CA 1.248 57.594 56.400 -0.090 0.000 0.832 149 E CB 0.052 29.710 29.700 -0.070 0.000 0.756 149 E HN 0.351 nan 8.360 nan 0.000 0.491 150 Q N 0.809 120.560 119.800 -0.082 0.000 2.472 150 Q HA 0.095 4.435 4.340 0.000 0.000 0.208 150 Q C 0.447 176.392 176.000 -0.092 0.000 0.958 150 Q CA 0.205 55.960 55.803 -0.080 0.000 0.932 150 Q CB 0.150 28.840 28.738 -0.081 0.000 1.007 150 Q HN 0.185 nan 8.270 nan 0.000 0.508 151 V N 1.744 121.596 119.914 -0.104 0.000 2.557 151 V HA 0.240 4.360 4.120 0.000 0.000 0.301 151 V C 0.277 176.323 176.094 -0.079 0.000 1.026 151 V CA 0.323 62.557 62.300 -0.110 0.000 1.137 151 V CB 0.198 31.950 31.823 -0.119 0.000 0.917 151 V HN 0.271 nan 8.190 nan 0.000 0.484 152 A N 5.096 127.879 122.820 -0.063 0.000 2.594 152 A HA 0.708 5.028 4.320 0.000 0.000 0.295 152 A C -1.003 176.587 177.584 0.010 0.000 1.071 152 A CA -0.824 51.204 52.037 -0.015 0.000 0.685 152 A CB 1.196 20.181 19.000 -0.024 0.000 1.285 152 A HN 0.812 nan 8.150 nan 0.000 0.405 153 L N 1.536 122.815 121.223 0.095 0.000 2.513 153 L HA 0.378 4.718 4.340 0.000 0.000 0.272 153 L C 0.798 177.639 176.870 -0.048 0.000 1.187 153 L CA 0.764 55.639 54.840 0.058 0.000 0.895 153 L CB 0.915 43.064 42.059 0.149 0.000 1.147 153 L HN 0.725 nan 8.230 nan 0.000 0.483 154 S N 3.322 118.943 115.700 -0.132 0.000 2.448 154 S HA 0.137 4.607 4.470 0.000 0.000 0.279 154 S C 0.872 175.359 174.600 -0.188 0.000 1.195 154 S CA -0.662 57.424 58.200 -0.191 0.000 1.051 154 S CB 0.239 63.224 63.200 -0.359 0.000 0.948 154 S HN 0.794 nan 8.310 nan 0.000 0.493 155 D N 3.756 124.080 120.400 -0.127 0.000 2.149 155 D HA -0.143 4.497 4.640 0.000 0.000 0.198 155 D C 1.646 177.867 176.300 -0.132 0.000 0.990 155 D CA 1.312 55.244 54.000 -0.113 0.000 0.839 155 D CB -0.025 40.736 40.800 -0.066 0.000 0.948 155 D HN 0.896 nan 8.370 nan 0.000 0.460 156 E N 0.494 120.608 120.200 -0.143 0.000 2.072 156 E HA -0.122 4.228 4.350 0.000 0.000 0.191 156 E C 2.079 178.545 176.600 -0.224 0.000 0.985 156 E CA 0.684 57.009 56.400 -0.124 0.000 0.801 156 E CB 0.209 29.892 29.700 -0.027 0.000 0.750 156 E HN -0.009 nan 8.360 nan 0.000 0.452 157 V N 2.001 121.658 119.914 -0.429 0.000 2.307 157 V HA -0.276 3.844 4.120 0.000 0.000 0.245 157 V C 2.469 178.415 176.094 -0.248 0.000 1.045 157 V CA 2.068 64.106 62.300 -0.436 0.000 1.024 157 V CB -0.899 30.575 31.823 -0.582 0.000 0.651 157 V HN 0.453 nan 8.190 nan 0.000 0.449 158 N N 0.006 118.564 118.700 -0.237 0.000 2.069 158 N HA -0.307 4.433 4.740 0.000 0.000 0.191 158 N C 2.034 177.450 175.510 -0.157 0.000 1.031 158 N CA 2.003 54.929 53.050 -0.207 0.000 0.852 158 N CB 0.020 38.367 38.487 -0.233 0.000 1.018 158 N HN 0.512 nan 8.380 nan 0.000 0.423 159 Q N 0.992 120.713 119.800 -0.130 0.000 2.084 159 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 159 Q C 1.956 177.914 176.000 -0.070 0.000 0.978 159 Q CA 1.915 57.665 55.803 -0.089 0.000 0.844 159 Q CB -0.468 28.231 28.738 -0.065 0.000 0.898 159 Q HN 0.223 nan 8.270 nan 0.000 0.426 160 S N 0.457 116.115 115.700 -0.069 0.000 2.368 160 S HA -0.102 4.368 4.470 0.000 0.000 0.224 160 S C 1.639 176.215 174.600 -0.040 0.000 1.029 160 S CA 1.149 59.324 58.200 -0.042 0.000 0.988 160 S CB -0.233 62.945 63.200 -0.038 0.000 0.838 160 S HN 0.437 nan 8.310 nan 0.000 0.462 161 E N 1.176 121.342 120.200 -0.056 0.000 2.072 161 E HA -0.084 4.266 4.350 0.000 0.000 0.191 161 E C 2.144 178.693 176.600 -0.085 0.000 0.985 161 E CA 0.736 57.119 56.400 -0.028 0.000 0.801 161 E CB -0.255 29.421 29.700 -0.040 0.000 0.750 161 E HN 0.483 nan 8.360 nan 0.000 0.452 162 Q N -0.098 119.640 119.800 -0.104 0.000 2.291 162 Q HA -0.068 4.272 4.340 0.000 0.000 0.205 162 Q C 1.810 177.734 176.000 -0.126 0.000 0.970 162 Q CA 1.513 57.249 55.803 -0.112 0.000 0.876 162 Q CB -0.118 28.558 28.738 -0.102 0.000 0.935 162 Q HN 0.371 nan 8.270 nan 0.000 0.455 163 T N -3.601 110.881 114.554 -0.120 0.000 3.054 163 T HA 0.088 4.438 4.350 0.000 0.000 0.255 163 T C 1.285 175.833 174.700 -0.252 0.000 1.035 163 T CA 0.596 62.633 62.100 -0.104 0.000 0.941 163 T CB 0.156 69.021 68.868 -0.005 0.000 1.026 163 T HN 0.217 nan 8.240 nan 0.000 0.533 164 T N -0.748 113.576 114.554 -0.383 0.000 3.111 164 T HA 0.177 4.527 4.350 0.000 0.000 0.284 164 T C 0.695 174.963 174.700 -0.720 0.000 0.983 164 T CA -0.457 61.312 62.100 -0.551 0.000 0.900 164 T CB -0.958 67.865 68.868 -0.075 0.000 1.132 164 T HN 0.615 nan 8.240 nan 0.000 0.531 165 N N 0.527 118.837 118.700 -0.650 0.000 2.466 165 N HA 0.174 4.915 4.740 0.000 0.000 0.251 165 N C 0.440 175.823 175.510 -0.211 0.000 1.164 165 N CA -0.630 52.243 53.050 -0.295 0.000 0.888 165 N CB -0.368 38.047 38.487 -0.120 0.000 1.177 165 N HN 0.076 nan 8.380 nan 0.000 0.498 166 F N 0.666 120.669 119.950 0.090 0.000 2.161 166 F HA -0.149 4.378 4.527 0.000 0.000 0.300 166 F C 2.513 178.365 175.800 0.086 0.000 1.089 166 F CA 1.116 59.166 58.000 0.083 0.000 1.282 166 F CB -0.940 38.106 39.000 0.077 0.000 1.010 166 F HN 0.377 nan 8.300 nan 0.000 0.485 167 H N -0.123 119.039 119.070 0.154 0.000 2.389 167 H HA -0.054 4.502 4.556 0.000 0.000 0.299 167 H C 1.855 177.204 175.328 0.034 0.000 1.081 167 H CA 1.900 57.995 56.048 0.078 0.000 1.345 167 H CB -0.312 29.462 29.762 0.020 0.000 1.393 167 H HN 0.278 nan 8.280 nan 0.000 0.520 168 N N -0.334 118.445 118.700 0.131 0.000 2.244 168 N HA -0.113 4.627 4.740 0.000 0.000 0.183 168 N C 1.722 177.230 175.510 -0.003 0.000 1.016 168 N CA 0.597 53.676 53.050 0.049 0.000 0.866 168 N CB 0.072 38.605 38.487 0.077 0.000 0.980 168 N HN 0.336 nan 8.380 nan 0.000 0.430 169 R N 0.866 121.390 120.500 0.039 0.000 2.081 169 R HA -0.048 4.292 4.340 0.000 0.000 0.235 169 R C 2.368 178.728 176.300 0.100 0.000 1.131 169 R CA 1.246 57.377 56.100 0.052 0.000 0.960 169 R CB -0.319 30.082 30.300 0.168 0.000 0.856 169 R HN 0.196 nan 8.270 nan 0.000 0.436 170 A N 1.476 124.345 122.820 0.081 0.000 1.883 170 A HA -0.169 4.151 4.320 0.000 0.000 0.217 170 A C 2.185 179.775 177.584 0.010 0.000 1.186 170 A CA 1.360 53.428 52.037 0.053 0.000 0.624 170 A CB -0.562 18.363 19.000 -0.125 0.000 0.822 170 A HN 0.195 nan 8.150 nan 0.000 0.444 171 I N -0.347 120.171 120.570 -0.087 0.000 2.286 171 I HA -0.291 3.879 4.170 0.000 0.000 0.248 171 I C 2.955 179.041 176.117 -0.051 0.000 1.115 171 I CA 0.960 62.216 61.300 -0.073 0.000 1.392 171 I CB -0.312 37.636 38.000 -0.086 0.000 1.065 171 I HN 0.388 nan 8.210 nan 0.000 0.418 172 A N 0.312 123.069 122.820 -0.104 0.000 1.877 172 A HA -0.236 4.084 4.320 0.000 0.000 0.216 172 A C 2.014 179.497 177.584 -0.169 0.000 1.186 172 A CA 1.452 53.370 52.037 -0.197 0.000 0.620 172 A CB -1.164 17.634 19.000 -0.336 0.000 0.822 172 A HN 0.545 nan 8.150 nan 0.000 0.443 173 W N -0.001 121.294 121.300 -0.008 0.000 2.363 173 W HA -0.086 4.574 4.660 0.000 0.000 0.296 173 W C 2.053 178.603 176.519 0.052 0.000 1.212 173 W CA 0.766 58.121 57.345 0.016 0.000 1.260 173 W CB -0.331 29.116 29.460 -0.022 0.000 1.131 173 W HN 0.227 nan 8.180 nan 0.000 0.530 174 L N -0.328 121.029 121.223 0.223 0.000 2.046 174 L HA -0.241 4.099 4.340 0.000 0.000 0.208 174 L C 2.284 179.231 176.870 0.128 0.000 1.077 174 L CA 1.132 56.056 54.840 0.141 0.000 0.747 174 L CB -0.943 41.155 42.059 0.065 0.000 0.896 174 L HN 0.066 nan 8.230 nan 0.000 0.432 175 L N -1.670 119.608 121.223 0.091 0.000 2.017 175 L HA -0.270 4.070 4.340 0.000 0.000 0.208 175 L C 2.613 179.525 176.870 0.071 0.000 1.073 175 L CA 1.440 56.324 54.840 0.073 0.000 0.745 175 L CB -0.699 41.361 42.059 0.002 0.000 0.894 175 L HN 0.168 nan 8.230 nan 0.000 0.432 176 Y N -0.043 120.240 120.300 -0.030 0.000 2.181 176 Y HA -0.317 4.233 4.550 0.000 0.000 0.288 176 Y C 2.987 178.915 175.900 0.046 0.000 1.146 176 Y CA 1.820 59.904 58.100 -0.027 0.000 1.164 176 Y CB -0.144 38.310 38.460 -0.009 0.000 0.982 176 Y HN 0.123 nan 8.280 nan 0.000 0.515 177 S N -0.299 115.561 115.700 0.267 0.000 2.383 177 S HA -0.155 4.316 4.470 0.000 0.000 0.227 177 S C 2.078 176.707 174.600 0.049 0.000 1.026 177 S CA 1.106 59.409 58.200 0.172 0.000 0.981 177 S CB -0.655 62.655 63.200 0.184 0.000 0.818 177 S HN 0.560 nan 8.310 nan 0.000 0.472 178 A N -0.407 122.454 122.820 0.069 0.000 2.169 178 A HA 0.475 4.795 4.320 0.000 0.000 0.212 178 A C 1.704 179.265 177.584 -0.038 0.000 1.153 178 A CA 1.009 53.101 52.037 0.090 0.000 0.756 178 A CB -0.924 18.217 19.000 0.235 0.000 0.813 178 A HN 1.389 nan 8.150 nan 0.000 0.471 179 G N -2.624 106.066 108.800 -0.183 0.000 2.157 179 G HA2 -0.284 3.676 3.960 0.000 0.000 0.239 179 G HA3 -0.284 3.676 3.960 0.000 0.000 0.239 179 G C 0.165 174.731 174.900 -0.557 0.000 0.982 179 G CA 0.406 45.280 45.100 -0.376 0.000 0.650 179 G HN 0.504 nan 8.290 nan 0.000 0.527 180 Y N -0.730 119.418 120.300 -0.252 0.000 2.746 180 Y HA 0.695 5.245 4.550 0.000 0.000 0.312 180 Y C 0.647 176.130 175.900 -0.695 0.000 1.117 180 Y CA -0.455 57.447 58.100 -0.330 0.000 1.324 180 Y CB 0.608 39.019 38.460 -0.081 0.000 1.173 180 Y HN 0.257 nan 8.280 nan 0.000 0.529 181 L N -0.710 120.010 121.223 -0.838 0.000 2.436 181 L HA 0.385 4.725 4.340 0.000 0.000 0.268 181 L C -1.025 175.370 176.870 -0.793 0.000 0.974 181 L CA -0.630 53.777 54.840 -0.722 0.000 0.826 181 L CB 1.193 43.134 42.059 -0.196 0.000 1.291 181 L HN 0.111 nan 8.230 nan 0.000 0.406 182 Y N 2.492 122.806 120.300 0.023 0.000 2.612 182 Y HA 0.397 4.948 4.550 0.000 0.000 0.250 182 Y C 0.518 176.438 175.900 0.033 0.000 1.175 182 Y CA -0.596 57.508 58.100 0.007 0.000 1.205 182 Y CB 0.331 38.793 38.460 0.002 0.000 1.201 182 Y HN 0.644 nan 8.280 nan 0.000 0.532 183 C N -3.365 116.000 119.300 0.107 0.000 3.316 183 C HA 0.419 4.879 4.460 0.000 0.000 0.360 183 C C -0.398 174.656 174.990 0.106 0.000 1.560 183 C CA -1.386 57.694 59.018 0.104 0.000 1.229 183 C CB 1.090 28.879 27.740 0.082 0.000 1.823 183 C HN 0.320 nan 8.230 nan 0.000 0.440 184 D N 0.609 121.040 120.400 0.053 0.000 2.533 184 D HA 0.166 4.807 4.640 0.000 0.000 0.236 184 D C 1.353 177.534 176.300 -0.200 0.000 1.137 184 D CA 0.975 54.937 54.000 -0.065 0.000 0.867 184 D CB 1.566 42.334 40.800 -0.054 0.000 1.170 184 D HN 0.865 nan 8.370 nan 0.000 0.474 185 A N 5.230 127.752 122.820 -0.497 0.000 1.883 185 A HA -0.202 4.118 4.320 0.000 0.000 0.217 185 A C 2.124 179.384 177.584 -0.541 0.000 1.186 185 A CA 1.231 52.843 52.037 -0.708 0.000 0.624 185 A CB -0.213 17.804 19.000 -1.638 0.000 0.822 185 A HN 0.678 nan 8.150 nan 0.000 0.444 186 M N -0.741 118.592 119.600 -0.446 0.000 2.349 186 M HA -0.036 4.444 4.480 0.000 0.000 0.266 186 M C 1.949 178.168 176.300 -0.135 0.000 1.076 186 M CA 1.411 56.566 55.300 -0.243 0.000 1.126 186 M CB -1.203 31.324 32.600 -0.122 0.000 1.392 186 M HN 0.741 nan 8.290 nan 0.000 0.440 187 E N 0.696 120.830 120.200 -0.110 0.000 2.058 187 E HA -0.177 4.173 4.350 0.000 0.000 0.194 187 E C 1.954 178.535 176.600 -0.032 0.000 0.997 187 E CA 1.615 57.985 56.400 -0.050 0.000 0.801 187 E CB 0.085 29.771 29.700 -0.023 0.000 0.746 187 E HN 0.395 nan 8.360 nan 0.000 0.450 188 A N 0.704 123.492 122.820 -0.054 0.000 1.898 188 A HA -0.188 4.132 4.320 0.000 0.000 0.216 188 A C 2.538 180.129 177.584 0.012 0.000 1.181 188 A CA 1.337 53.369 52.037 -0.009 0.000 0.620 188 A CB -1.197 17.779 19.000 -0.039 0.000 0.819 188 A HN 0.598 nan 8.150 nan 0.000 0.442 189 C N -0.327 118.941 119.300 -0.054 0.000 2.446 189 C HA -0.099 4.361 4.460 0.000 0.000 0.277 189 C C 2.497 177.501 174.990 0.024 0.000 1.275 189 C CA 1.587 60.599 59.018 -0.011 0.000 1.727 189 C CB -1.053 26.635 27.740 -0.087 0.000 2.010 189 C HN 0.727 nan 8.230 nan 0.000 0.486 190 D N 0.301 120.683 120.400 -0.030 0.000 2.087 190 D HA -0.131 4.509 4.640 0.000 0.000 0.192 190 D C 2.098 178.345 176.300 -0.087 0.000 0.993 190 D CA 2.229 56.189 54.000 -0.066 0.000 0.828 190 D CB -0.393 40.363 40.800 -0.073 0.000 0.968 190 D HN 0.349 nan 8.370 nan 0.000 0.448 191 V N 0.081 119.979 119.914 -0.027 0.000 2.407 191 V HA -0.224 3.896 4.120 0.000 0.000 0.248 191 V C 2.287 178.397 176.094 0.027 0.000 1.055 191 V CA 1.717 64.016 62.300 -0.003 0.000 1.049 191 V CB -0.914 30.981 31.823 0.120 0.000 0.662 191 V HN 0.287 nan 8.190 nan 0.000 0.455 192 Y N 1.700 121.994 120.300 -0.011 0.000 2.165 192 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 192 Y C 2.623 178.508 175.900 -0.024 0.000 1.155 192 Y CA 2.263 60.369 58.100 0.010 0.000 1.164 192 Y CB -0.678 37.788 38.460 0.010 0.000 0.978 192 Y HN 0.236 nan 8.280 nan 0.000 0.513 193 T N 0.894 115.344 114.554 -0.172 0.000 2.708 193 T HA -0.174 4.176 4.350 0.000 0.000 0.266 193 T C 1.913 176.413 174.700 -0.332 0.000 1.037 193 T CA 1.805 63.758 62.100 -0.246 0.000 1.146 193 T CB -0.211 68.582 68.868 -0.125 0.000 0.865 193 T HN 0.353 nan 8.240 nan 0.000 0.435 194 R N 1.232 121.489 120.500 -0.405 0.000 2.091 194 R HA -0.155 4.185 4.340 0.000 0.000 0.238 194 R C 2.798 178.807 176.300 -0.484 0.000 1.136 194 R CA 1.688 57.385 56.100 -0.673 0.000 0.959 194 R CB -0.391 29.128 30.300 -1.301 0.000 0.856 194 R HN 0.669 nan 8.270 nan 0.000 0.437 195 Q N -0.090 119.586 119.800 -0.207 0.000 2.291 195 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 195 Q C 1.657 177.625 176.000 -0.054 0.000 0.970 195 Q CA 1.476 57.354 55.803 0.125 0.000 0.876 195 Q CB -0.194 28.648 28.738 0.173 0.000 0.935 195 Q HN 0.262 nan 8.270 nan 0.000 0.455 196 C N 0.519 119.678 119.300 -0.236 0.000 2.539 196 C HA 0.180 4.640 4.460 0.000 0.000 0.268 196 C C 1.877 176.789 174.990 -0.131 0.000 1.395 196 C CA 0.330 59.227 59.018 -0.201 0.000 1.757 196 C CB -0.531 27.023 27.740 -0.310 0.000 1.851 196 C HN 0.520 nan 8.230 nan 0.000 0.545 197 S N 0.322 115.928 115.700 -0.156 0.000 2.557 197 S HA 0.032 4.503 4.470 0.000 0.000 0.223 197 S C 0.825 175.338 174.600 -0.145 0.000 0.969 197 S CA -0.036 58.057 58.200 -0.177 0.000 0.927 197 S CB -0.076 62.985 63.200 -0.233 0.000 0.806 197 S HN 0.827 nan 8.310 nan 0.000 0.489 198 T N 0.908 115.420 114.554 -0.070 0.000 2.882 198 T HA 0.622 4.972 4.350 0.000 0.000 0.287 198 T C -0.160 174.464 174.700 -0.128 0.000 1.014 198 T CA -0.587 61.480 62.100 -0.055 0.000 1.049 198 T CB 0.624 69.500 68.868 0.014 0.000 1.001 198 T HN 0.088 nan 8.240 nan 0.000 0.525 199 L N 2.570 123.699 121.223 -0.157 0.000 2.346 199 L HA 0.779 5.119 4.340 0.000 0.000 0.276 199 L C -0.208 176.478 176.870 -0.307 0.000 1.006 199 L CA -1.183 53.517 54.840 -0.234 0.000 0.817 199 L CB 1.537 43.483 42.059 -0.188 0.000 1.272 199 L HN 0.751 nan 8.230 nan 0.000 0.421 200 L N 0.509 121.421 121.223 -0.520 0.000 2.479 200 L HA 0.682 5.022 4.340 0.000 0.000 0.255 200 L C -1.301 175.122 176.870 -0.745 0.000 1.026 200 L CA -0.922 53.609 54.840 -0.515 0.000 0.842 200 L CB 2.310 44.123 42.059 -0.409 0.000 1.444 200 L HN 0.623 nan 8.230 nan 0.000 0.409 201 N N -0.850 117.604 118.700 -0.410 0.000 2.530 201 N HA 0.407 5.147 4.740 0.000 0.000 0.283 201 N C 0.358 175.851 175.510 -0.028 0.000 1.238 201 N CA -0.096 52.821 53.050 -0.222 0.000 0.971 201 N CB 0.610 39.050 38.487 -0.079 0.000 1.195 201 N HN 0.642 nan 8.380 nan 0.000 0.583 202 T N -0.189 114.486 114.554 0.201 0.000 2.904 202 T HA 0.092 4.442 4.350 0.000 0.000 0.267 202 T C 1.604 176.391 174.700 0.146 0.000 1.059 202 T CA 0.756 63.024 62.100 0.279 0.000 1.137 202 T CB -0.444 68.614 68.868 0.316 0.000 0.879 202 T HN 0.421 nan 8.240 nan 0.000 0.467 203 I N 0.990 121.609 120.570 0.082 0.000 2.252 203 I HA -0.133 4.037 4.170 0.000 0.000 0.245 203 I C 2.518 178.641 176.117 0.009 0.000 1.102 203 I CA 1.299 62.623 61.300 0.041 0.000 1.385 203 I CB -0.289 37.719 38.000 0.013 0.000 1.064 203 I HN 0.279 nan 8.210 nan 0.000 0.414 204 E N 0.423 120.608 120.200 -0.024 0.000 2.110 204 E HA -0.250 4.100 4.350 0.000 0.000 0.193 204 E C 2.064 178.643 176.600 -0.036 0.000 0.988 204 E CA 1.064 57.430 56.400 -0.057 0.000 0.804 204 E CB -0.132 29.502 29.700 -0.110 0.000 0.745 204 E HN 0.281 nan 8.360 nan 0.000 0.458 205 L N 0.873 122.097 121.223 0.000 0.000 2.056 205 L HA -0.067 4.273 4.340 0.000 0.000 0.207 205 L C 2.168 179.073 176.870 0.058 0.000 1.078 205 L CA 1.941 56.809 54.840 0.048 0.000 0.749 205 L CB -0.658 41.501 42.059 0.167 0.000 0.901 205 L HN 0.038 nan 8.230 nan 0.000 0.433 206 A N -1.643 121.220 122.820 0.071 0.000 1.972 206 A HA -0.187 4.134 4.320 0.000 0.000 0.219 206 A C 2.228 179.831 177.584 0.031 0.000 1.169 206 A CA 2.153 54.229 52.037 0.065 0.000 0.635 206 A CB -1.133 17.916 19.000 0.082 0.000 0.810 206 A HN 0.519 nan 8.150 nan 0.000 0.446 207 T N 0.186 114.744 114.554 0.007 0.000 2.821 207 T HA -0.125 4.225 4.350 0.000 0.000 0.267 207 T C 1.817 176.503 174.700 -0.023 0.000 1.046 207 T CA 1.374 63.463 62.100 -0.018 0.000 1.139 207 T CB -0.385 68.457 68.868 -0.042 0.000 0.871 207 T HN 0.376 nan 8.240 nan 0.000 0.454 208 L N 1.859 123.071 121.223 -0.019 0.000 1.990 208 L HA -0.011 4.329 4.340 0.000 0.000 0.213 208 L C 2.544 179.410 176.870 -0.007 0.000 1.072 208 L CA 2.330 57.159 54.840 -0.019 0.000 0.755 208 L CB -1.301 40.751 42.059 -0.012 0.000 0.889 208 L HN 0.273 nan 8.230 nan 0.000 0.432 209 G N -1.282 107.523 108.800 0.008 0.000 2.422 209 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 209 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 209 G C 1.573 176.472 174.900 -0.002 0.000 1.146 209 G CA 0.898 46.004 45.100 0.011 0.000 0.769 209 G HN 0.712 nan 8.290 nan 0.000 0.547 210 A N 0.180 122.998 122.820 -0.004 0.000 1.930 210 A HA 0.041 4.361 4.320 0.000 0.000 0.217 210 A C 2.514 180.085 177.584 -0.022 0.000 1.175 210 A CA 2.282 54.312 52.037 -0.012 0.000 0.627 210 A CB -0.819 18.177 19.000 -0.007 0.000 0.815 210 A HN 0.280 nan 8.150 nan 0.000 0.443 211 T N 0.752 115.290 114.554 -0.026 0.000 2.684 211 T HA -0.135 4.216 4.350 0.000 0.000 0.267 211 T C 1.802 176.488 174.700 -0.022 0.000 1.036 211 T CA 1.619 63.701 62.100 -0.030 0.000 1.148 211 T CB -0.421 68.424 68.868 -0.037 0.000 0.863 211 T HN 0.392 nan 8.240 nan 0.000 0.436 212 L N 0.759 121.971 121.223 -0.018 0.000 2.017 212 L HA -0.058 4.282 4.340 0.000 0.000 0.208 212 L C 3.088 179.943 176.870 -0.024 0.000 1.073 212 L CA 1.222 56.052 54.840 -0.016 0.000 0.745 212 L CB -0.752 41.301 42.059 -0.010 0.000 0.894 212 L HN 0.231 nan 8.230 nan 0.000 0.432 213 A N 0.109 122.911 122.820 -0.030 0.000 1.978 213 A HA -0.130 4.190 4.320 0.000 0.000 0.220 213 A C 2.236 179.797 177.584 -0.039 0.000 1.170 213 A CA 1.735 53.745 52.037 -0.044 0.000 0.636 213 A CB -0.562 18.406 19.000 -0.053 0.000 0.810 213 A HN 0.414 nan 8.150 nan 0.000 0.448 214 A N -1.678 121.126 122.820 -0.027 0.000 2.307 214 A HA 0.445 4.766 4.320 0.000 0.000 0.218 214 A C 1.554 179.128 177.584 -0.016 0.000 1.228 214 A CA 0.964 52.989 52.037 -0.019 0.000 0.857 214 A CB -1.023 17.969 19.000 -0.013 0.000 0.897 214 A HN 1.892 nan 8.150 nan 0.000 0.495 215 G N -1.856 106.932 108.800 -0.019 0.000 2.198 215 G HA2 0.179 4.139 3.960 0.000 0.000 0.257 215 G HA3 0.179 4.139 3.960 0.000 0.000 0.257 215 G C 1.284 176.179 174.900 -0.008 0.000 1.042 215 G CA 0.699 45.789 45.100 -0.016 0.000 0.791 215 G HN 2.104 nan 8.290 nan 0.000 0.502 216 G N -3.163 105.632 108.800 -0.009 0.000 2.168 216 G HA2 0.087 4.047 3.960 0.000 0.000 0.197 216 G HA3 0.087 4.047 3.960 0.000 0.000 0.197 216 G C 0.172 175.065 174.900 -0.011 0.000 0.997 216 G CA 0.253 45.349 45.100 -0.007 0.000 0.658 216 G HN 1.611 nan 8.290 nan 0.000 0.513 217 V N 1.728 121.635 119.914 -0.012 0.000 2.398 217 V HA 0.483 4.604 4.120 0.000 0.000 0.286 217 V C 0.378 176.455 176.094 -0.029 0.000 1.026 217 V CA -1.247 61.046 62.300 -0.011 0.000 0.868 217 V CB 1.692 33.518 31.823 0.006 0.000 0.982 217 V HN 0.374 nan 8.190 nan 0.000 0.443 218 N N 7.820 126.492 118.700 -0.047 0.000 2.431 218 N HA 0.144 4.884 4.740 0.000 0.000 0.265 218 N C -1.481 173.959 175.510 -0.116 0.000 1.184 218 N CA -1.493 51.510 53.050 -0.079 0.000 0.943 218 N CB 1.809 40.240 38.487 -0.094 0.000 1.080 218 N HN 0.352 nan 8.380 nan 0.000 0.477 219 P HA -0.007 nan 4.420 nan 0.000 0.241 219 P C 1.161 178.285 177.300 -0.294 0.000 1.191 219 P CA 0.602 63.623 63.100 -0.131 0.000 0.771 219 P CB 0.539 32.207 31.700 -0.053 0.000 0.929 220 L N -0.244 120.804 121.223 -0.290 0.000 2.253 220 L HA 0.032 4.372 4.340 0.000 0.000 0.205 220 L C 2.460 179.042 176.870 -0.480 0.000 1.078 220 L CA 1.848 56.486 54.840 -0.337 0.000 0.805 220 L CB -1.254 40.698 42.059 -0.178 0.000 0.963 220 L HN 0.044 nan 8.230 nan 0.000 0.459 221 T N -5.135 109.197 114.554 -0.369 0.000 3.057 221 T HA -0.003 4.347 4.350 0.000 0.000 0.254 221 T C 0.593 175.181 174.700 -0.187 0.000 1.094 221 T CA 0.345 62.306 62.100 -0.232 0.000 1.088 221 T CB -0.182 68.619 68.868 -0.111 0.000 0.934 221 T HN 0.451 nan 8.240 nan 0.000 0.497 222 H N 0.262 119.319 119.070 -0.022 0.000 3.080 222 H HA -0.084 4.472 4.556 0.000 0.000 0.254 222 H C -0.481 174.837 175.328 -0.017 0.000 1.179 222 H CA 0.761 56.798 56.048 -0.017 0.000 1.144 222 H CB -1.620 28.133 29.762 -0.014 0.000 1.261 222 H HN 0.294 nan 8.280 nan 0.000 0.333 223 K N 1.416 121.832 120.400 0.026 0.000 2.183 223 K HA 0.377 4.697 4.320 0.000 0.000 0.274 223 K C 0.584 177.185 176.600 0.001 0.000 1.009 223 K CA -0.762 55.535 56.287 0.017 0.000 0.888 223 K CB 1.691 34.188 32.500 -0.004 0.000 1.078 223 K HN 0.275 nan 8.250 nan 0.000 0.459 224 R N 2.087 122.592 120.500 0.009 0.000 2.401 224 R HA 0.090 4.430 4.340 0.000 0.000 0.299 224 R C 0.308 176.605 176.300 -0.005 0.000 1.064 224 R CA 0.025 56.126 56.100 0.002 0.000 1.000 224 R CB 0.385 30.690 30.300 0.008 0.000 0.973 224 R HN 0.378 nan 8.270 nan 0.000 0.438 225 V N 5.235 125.141 119.914 -0.014 0.000 2.908 225 V HA 0.144 4.264 4.120 0.000 0.000 0.240 225 V C 0.532 176.621 176.094 -0.008 0.000 1.117 225 V CA 0.395 62.683 62.300 -0.020 0.000 1.133 225 V CB 0.038 31.835 31.823 -0.043 0.000 0.857 225 V HN 0.584 nan 8.190 nan 0.000 0.478 226 L N 0.199 121.420 121.223 -0.004 0.000 2.341 226 L HA 0.516 4.856 4.340 0.000 0.000 0.267 226 L C -0.435 176.443 176.870 0.012 0.000 1.009 226 L CA -0.628 54.216 54.840 0.007 0.000 0.819 226 L CB 1.770 43.834 42.059 0.009 0.000 1.323 226 L HN 0.128 nan 8.230 nan 0.000 0.425 227 Q N 0.613 120.425 119.800 0.021 0.000 2.311 227 Q HA 0.135 4.475 4.340 0.000 0.000 0.272 227 Q C 0.941 176.958 176.000 0.028 0.000 1.012 227 Q CA 0.212 56.030 55.803 0.025 0.000 0.891 227 Q CB 1.473 30.230 28.738 0.033 0.000 1.201 227 Q HN 0.797 nan 8.270 nan 0.000 0.391 228 A N 3.690 126.521 122.820 0.018 0.000 1.948 228 A HA -0.254 4.066 4.320 0.000 0.000 0.220 228 A C 1.227 178.819 177.584 0.013 0.000 1.177 228 A CA 1.938 53.981 52.037 0.010 0.000 0.636 228 A CB -0.213 18.788 19.000 0.002 0.000 0.815 228 A HN 0.775 nan 8.150 nan 0.000 0.449 229 D N -0.138 120.281 120.400 0.032 0.000 2.310 229 D HA -0.085 4.555 4.640 0.000 0.000 0.212 229 D C 1.333 177.705 176.300 0.120 0.000 0.965 229 D CA 0.757 54.786 54.000 0.049 0.000 0.879 229 D CB -0.282 40.564 40.800 0.077 0.000 0.921 229 D HN 0.389 nan 8.370 nan 0.000 0.510 230 N N 0.101 118.889 118.700 0.146 0.000 2.416 230 N HA -0.081 4.659 4.740 0.000 0.000 0.177 230 N C 2.105 177.726 175.510 0.186 0.000 1.036 230 N CA 0.441 53.644 53.050 0.255 0.000 0.901 230 N CB 0.106 38.682 38.487 0.148 0.000 0.976 230 N HN 0.226 nan 8.380 nan 0.000 0.444 231 V N -0.117 119.834 119.914 0.062 0.000 2.343 231 V HA -0.035 4.085 4.120 0.000 0.000 0.247 231 V C -0.830 175.247 176.094 -0.027 0.000 1.051 231 V CA 1.222 63.535 62.300 0.020 0.000 1.036 231 V CB -1.887 29.934 31.823 -0.004 0.000 0.654 231 V HN 0.068 nan 8.190 nan 0.000 0.451 232 P HA -0.094 nan 4.420 nan 0.000 0.218 232 P C 1.347 178.532 177.300 -0.191 0.000 1.148 232 P CA 1.673 64.652 63.100 -0.202 0.000 0.822 232 P CB -0.232 31.275 31.700 -0.321 0.000 0.784 233 Y N -0.804 119.497 120.300 0.002 0.000 2.200 233 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 233 Y C 2.356 178.259 175.900 0.005 0.000 1.137 233 Y CA 0.869 58.971 58.100 0.005 0.000 1.163 233 Y CB -1.416 37.046 38.460 0.004 0.000 0.988 233 Y HN -0.107 nan 8.280 nan 0.000 0.518 234 I N -0.302 120.358 120.570 0.150 0.000 2.163 234 I HA -0.334 3.837 4.170 0.000 0.000 0.243 234 I C 2.143 178.288 176.117 0.047 0.000 1.085 234 I CA 1.490 62.839 61.300 0.082 0.000 1.347 234 I CB -0.618 37.418 38.000 0.060 0.000 1.044 234 I HN 0.200 nan 8.210 nan 0.000 0.408 235 L N 0.463 121.700 121.223 0.024 0.000 2.083 235 L HA -0.189 4.151 4.340 0.000 0.000 0.209 235 L C 2.875 179.756 176.870 0.020 0.000 1.083 235 L CA 1.251 56.097 54.840 0.009 0.000 0.752 235 L CB -0.841 41.207 42.059 -0.018 0.000 0.899 235 L HN 0.256 nan 8.230 nan 0.000 0.433 236 A N -0.184 122.650 122.820 0.024 0.000 1.902 236 A HA -0.180 4.140 4.320 0.000 0.000 0.217 236 A C 2.234 179.850 177.584 0.053 0.000 1.181 236 A CA 1.375 53.437 52.037 0.041 0.000 0.623 236 A CB -0.328 18.700 19.000 0.047 0.000 0.818 236 A HN 0.363 nan 8.150 nan 0.000 0.443 237 E N -0.366 119.867 120.200 0.055 0.000 2.077 237 E HA -0.196 4.154 4.350 0.000 0.000 0.193 237 E C 2.088 178.697 176.600 0.014 0.000 0.989 237 E CA 1.407 57.831 56.400 0.039 0.000 0.800 237 E CB -0.414 29.312 29.700 0.043 0.000 0.746 237 E HN 0.722 nan 8.360 nan 0.000 0.452 238 M N -0.070 119.537 119.600 0.012 0.000 2.086 238 M HA -0.190 4.290 4.480 0.000 0.000 0.261 238 M C 2.462 178.769 176.300 0.012 0.000 1.067 238 M CA 1.340 56.633 55.300 -0.011 0.000 1.116 238 M CB -0.281 32.317 32.600 -0.004 0.000 1.348 238 M HN 0.067 nan 8.290 nan 0.000 0.407 239 M N 0.320 119.954 119.600 0.056 0.000 2.108 239 M HA -0.188 4.292 4.480 0.000 0.000 0.261 239 M C 1.869 178.230 176.300 0.101 0.000 1.066 239 M CA 1.778 57.145 55.300 0.112 0.000 1.107 239 M CB -0.111 32.565 32.600 0.127 0.000 1.356 239 M HN 0.158 nan 8.290 nan 0.000 0.406 240 M N -1.521 118.116 119.600 0.063 0.000 2.288 240 M HA 0.026 4.506 4.480 0.000 0.000 0.266 240 M C 1.452 177.761 176.300 0.016 0.000 1.072 240 M CA 1.308 56.638 55.300 0.050 0.000 1.132 240 M CB -0.985 31.639 32.600 0.039 0.000 1.386 240 M HN 0.322 nan 8.290 nan 0.000 0.432 241 E N -0.926 119.254 120.200 -0.033 0.000 2.712 241 E HA 0.234 4.584 4.350 0.000 0.000 0.221 241 E C 1.476 177.914 176.600 -0.269 0.000 0.943 241 E CA 0.501 56.838 56.400 -0.104 0.000 1.259 241 E CB -0.197 29.457 29.700 -0.076 0.000 1.167 241 E HN 0.289 nan 8.360 nan 0.000 0.569 242 G N 0.501 109.167 108.800 -0.225 0.000 2.462 242 G HA2 -0.162 3.798 3.960 0.000 0.000 0.220 242 G HA3 -0.162 3.798 3.960 0.000 0.000 0.220 242 G C 0.887 175.510 174.900 -0.462 0.000 1.121 242 G CA 0.754 45.665 45.100 -0.315 0.000 0.758 242 G HN 0.242 nan 8.290 nan 0.000 0.559 243 L N -0.467 120.537 121.223 -0.365 0.000 3.017 243 L HA 0.429 4.769 4.340 0.000 0.000 0.255 243 L C 0.118 176.947 176.870 -0.068 0.000 1.247 243 L CA -0.563 54.129 54.840 -0.246 0.000 1.038 243 L CB -0.493 41.431 42.059 -0.226 0.000 1.380 243 L HN 0.251 nan 8.230 nan 0.000 0.548 244 Y N -0.939 119.368 120.300 0.012 0.000 2.887 244 Y HA -0.398 4.152 4.550 0.000 0.000 0.467 244 Y C 1.949 177.880 175.900 0.051 0.000 1.191 244 Y CA 1.198 59.327 58.100 0.049 0.000 2.539 244 Y CB -1.760 36.742 38.460 0.070 0.000 1.225 244 Y HN 0.093 nan 8.280 nan 0.000 0.630 245 G N 0.149 109.093 108.800 0.240 0.000 2.848 245 G HA2 -0.015 3.945 3.960 0.000 0.000 0.208 245 G HA3 -0.015 3.945 3.960 0.000 0.000 0.208 245 G C 0.919 175.884 174.900 0.108 0.000 1.152 245 G CA 0.540 45.724 45.100 0.140 0.000 0.789 245 G HN 0.370 nan 8.290 nan 0.000 0.531 246 R N 0.523 121.095 120.500 0.120 0.000 2.466 246 R HA 0.219 4.559 4.340 0.000 0.000 0.279 246 R C 1.595 177.983 176.300 0.146 0.000 0.976 246 R CA 0.023 56.194 56.100 0.118 0.000 1.081 246 R CB 0.271 30.644 30.300 0.123 0.000 1.215 246 R HN 0.171 nan 8.270 nan 0.000 0.546 247 S N 0.795 116.562 115.700 0.112 0.000 2.368 247 S HA -0.101 4.369 4.470 0.000 0.000 0.225 247 S C 2.013 176.737 174.600 0.206 0.000 1.030 247 S CA 1.550 59.831 58.200 0.136 0.000 0.999 247 S CB -0.131 63.103 63.200 0.056 0.000 0.844 247 S HN 0.601 nan 8.310 nan 0.000 0.459 248 G N 2.160 111.045 108.800 0.142 0.000 2.421 248 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 248 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 248 G C 1.044 176.034 174.900 0.151 0.000 1.171 248 G CA 1.003 46.179 45.100 0.126 0.000 0.775 248 G HN 0.427 nan 8.290 nan 0.000 0.543 249 D N -0.322 120.157 120.400 0.132 0.000 2.123 249 D HA -0.135 4.505 4.640 0.000 0.000 0.196 249 D C 1.926 178.376 176.300 0.250 0.000 0.992 249 D CA 0.725 54.811 54.000 0.143 0.000 0.833 249 D CB -0.329 40.538 40.800 0.111 0.000 0.954 249 D HN 0.507 nan 8.370 nan 0.000 0.455 250 W N 2.039 123.395 121.300 0.094 0.000 2.355 250 W HA -0.169 4.491 4.660 0.000 0.000 0.309 250 W C 2.271 178.875 176.519 0.142 0.000 1.206 250 W CA 1.791 59.195 57.345 0.098 0.000 1.284 250 W CB -0.132 29.368 29.460 0.067 0.000 1.145 250 W HN -0.058 nan 8.180 nan 0.000 0.502 251 A N -0.490 122.513 122.820 0.305 0.000 1.933 251 A HA -0.275 4.045 4.320 0.000 0.000 0.218 251 A C 1.802 179.516 177.584 0.215 0.000 1.175 251 A CA 1.712 53.921 52.037 0.287 0.000 0.628 251 A CB -1.553 17.639 19.000 0.320 0.000 0.814 251 A HN 0.499 nan 8.150 nan 0.000 0.444 252 Y N 0.043 120.360 120.300 0.029 0.000 2.163 252 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 252 Y C 2.526 178.398 175.900 -0.047 0.000 1.136 252 Y CA 1.903 59.990 58.100 -0.023 0.000 1.147 252 Y CB 0.023 38.473 38.460 -0.016 0.000 0.987 252 Y HN 0.145 nan 8.280 nan 0.000 0.509 253 R N -1.004 119.532 120.500 0.060 0.000 2.090 253 R HA 0.040 4.380 4.340 0.000 0.000 0.219 253 R C 1.984 178.147 176.300 -0.228 0.000 1.100 253 R CA 1.403 57.451 56.100 -0.087 0.000 0.991 253 R CB -0.614 29.661 30.300 -0.043 0.000 0.893 253 R HN 0.327 nan 8.270 nan 0.000 0.443 254 V N -1.199 118.475 119.914 -0.400 0.000 2.908 254 V HA 0.218 4.338 4.120 0.000 0.000 0.240 254 V C 1.204 177.132 176.094 -0.276 0.000 1.117 254 V CA 0.895 62.878 62.300 -0.528 0.000 1.133 254 V CB -0.318 30.735 31.823 -1.283 0.000 0.857 254 V HN 0.512 nan 8.190 nan 0.000 0.478 255 G N 1.200 109.908 108.800 -0.154 0.000 2.198 255 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 255 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 255 G C -0.233 174.612 174.900 -0.092 0.000 1.042 255 G CA 0.602 45.728 45.100 0.043 0.000 0.791 255 G HN 0.423 nan 8.290 nan 0.000 0.502 256 L N -0.007 121.207 121.223 -0.015 0.000 2.401 256 L HA 0.520 4.861 4.340 0.000 0.000 0.266 256 L C -2.152 174.874 176.870 0.260 0.000 0.991 256 L CA -2.672 52.212 54.840 0.073 0.000 0.818 256 L CB 2.606 44.732 42.059 0.112 0.000 1.321 256 L HN -0.152 nan 8.230 nan 0.000 0.413 257 P HA 0.159 nan 4.420 nan 0.000 0.267 257 P C -0.442 176.959 177.300 0.168 0.000 1.205 257 P CA 0.126 63.316 63.100 0.149 0.000 0.765 257 P CB 0.985 32.718 31.700 0.055 0.000 0.828 258 G N 1.663 110.515 108.800 0.087 0.000 2.733 258 G HA2 0.696 4.657 3.960 0.000 0.000 0.288 258 G HA3 0.696 4.657 3.960 0.000 0.000 0.288 258 G C -1.500 173.281 174.900 -0.198 0.000 1.373 258 G CA -0.704 44.333 45.100 -0.105 0.000 0.895 258 G HN 0.449 nan 8.290 nan 0.000 0.479 259 K N -0.498 119.766 120.400 -0.227 0.000 2.543 259 K HA 0.593 4.913 4.320 0.000 0.000 0.255 259 K C -0.346 176.156 176.600 -0.163 0.000 0.934 259 K CA -0.457 55.718 56.287 -0.186 0.000 0.810 259 K CB 1.853 34.303 32.500 -0.084 0.000 1.315 259 K HN 0.876 nan 8.250 nan 0.000 0.433 260 S N 1.066 116.693 115.700 -0.121 0.000 2.681 260 S HA 0.942 5.412 4.470 0.000 0.000 0.299 260 S C -0.027 174.633 174.600 0.099 0.000 1.113 260 S CA -0.390 57.798 58.200 -0.019 0.000 1.013 260 S CB 1.740 64.934 63.200 -0.010 0.000 1.076 260 S HN 0.779 nan 8.310 nan 0.000 0.534 261 G N -0.686 108.179 108.800 0.110 0.000 2.690 261 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 261 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 261 G C 0.300 175.262 174.900 0.103 0.000 1.403 261 G CA -0.303 44.877 45.100 0.133 0.000 0.864 261 G HN 1.499 nan 8.290 nan 0.000 0.480 262 V N -1.245 118.721 119.914 0.087 0.000 3.461 262 V HA 0.249 4.369 4.120 0.000 0.000 0.267 262 V C 2.062 178.239 176.094 0.137 0.000 1.186 262 V CA 1.780 64.125 62.300 0.075 0.000 1.154 262 V CB -0.166 31.694 31.823 0.062 0.000 0.802 262 V HN 0.895 nan 8.190 nan 0.000 0.474 263 G N 0.638 109.561 108.800 0.206 0.000 2.535 263 G HA2 0.263 4.223 3.960 0.000 0.000 0.218 263 G HA3 0.263 4.223 3.960 0.000 0.000 0.218 263 G C 1.357 176.412 174.900 0.258 0.000 1.122 263 G CA 0.586 45.872 45.100 0.309 0.000 0.769 263 G HN 1.612 nan 8.290 nan 0.000 0.549 264 G N -1.768 107.114 108.800 0.137 0.000 2.163 264 G HA2 0.037 3.997 3.960 0.000 0.000 0.213 264 G HA3 0.037 3.997 3.960 0.000 0.000 0.213 264 G C 0.634 175.532 174.900 -0.003 0.000 0.991 264 G CA 0.165 45.288 45.100 0.039 0.000 0.653 264 G HN 1.086 nan 8.290 nan 0.000 0.518 265 G N -0.031 108.783 108.800 0.023 0.000 2.432 265 G HA2 0.565 4.525 3.960 0.000 0.000 0.257 265 G HA3 0.565 4.525 3.960 0.000 0.000 0.257 265 G C -0.162 174.781 174.900 0.072 0.000 1.238 265 G CA -0.270 44.885 45.100 0.092 0.000 0.838 265 G HN 0.457 nan 8.290 nan 0.000 0.547 266 I N 2.225 122.831 120.570 0.059 0.000 2.466 266 I HA 0.327 4.497 4.170 0.000 0.000 0.289 266 I C -0.806 175.334 176.117 0.038 0.000 1.026 266 I CA -0.714 60.577 61.300 -0.014 0.000 1.078 266 I CB 1.566 39.530 38.000 -0.060 0.000 1.249 266 I HN 0.299 nan 8.210 nan 0.000 0.429 267 L N 6.147 127.367 121.223 -0.005 0.000 2.346 267 L HA 0.928 5.268 4.340 0.000 0.000 0.274 267 L C -0.539 176.354 176.870 0.039 0.000 1.007 267 L CA -0.099 54.765 54.840 0.040 0.000 0.818 267 L CB 1.745 43.826 42.059 0.038 0.000 1.284 267 L HN 0.731 nan 8.230 nan 0.000 0.424 268 A N 4.015 126.908 122.820 0.121 0.000 2.475 268 A HA 0.844 5.164 4.320 0.000 0.000 0.301 268 A C -1.699 175.949 177.584 0.106 0.000 1.059 268 A CA -0.570 51.575 52.037 0.181 0.000 0.710 268 A CB 1.903 21.109 19.000 0.343 0.000 1.288 268 A HN 0.487 nan 8.150 nan 0.000 0.408 269 V N 1.777 121.738 119.914 0.078 0.000 2.487 269 V HA 0.411 4.531 4.120 0.000 0.000 0.298 269 V C -0.497 175.582 176.094 -0.024 0.000 1.028 269 V CA -0.548 61.761 62.300 0.015 0.000 0.860 269 V CB 1.695 33.520 31.823 0.003 0.000 0.991 269 V HN 0.654 nan 8.190 nan 0.000 0.427 270 V N 7.237 127.095 119.914 -0.093 0.000 2.320 270 V HA 0.286 4.406 4.120 0.000 0.000 0.265 270 V C -2.295 173.693 176.094 -0.177 0.000 1.048 270 V CA -2.002 60.182 62.300 -0.193 0.000 0.865 270 V CB 1.072 32.632 31.823 -0.439 0.000 1.043 270 V HN 0.726 nan 8.190 nan 0.000 0.474 271 P HA 0.154 nan 4.420 nan 0.000 0.261 271 P C 1.104 178.338 177.300 -0.110 0.000 1.183 271 P CA 1.313 64.351 63.100 -0.103 0.000 0.761 271 P CB 0.589 32.234 31.700 -0.092 0.000 0.785 272 G N 1.526 110.274 108.800 -0.086 0.000 2.184 272 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 272 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 272 G C 0.604 175.452 174.900 -0.086 0.000 0.975 272 G CA 0.369 45.426 45.100 -0.071 0.000 0.642 272 G HN 0.436 nan 8.290 nan 0.000 0.536 273 V N -0.409 119.423 119.914 -0.136 0.000 3.102 273 V HA 0.643 4.763 4.120 0.000 0.000 0.225 273 V C 0.563 176.582 176.094 -0.124 0.000 1.301 273 V CA 2.070 64.271 62.300 -0.166 0.000 1.308 273 V CB 0.411 32.011 31.823 -0.372 0.000 1.129 273 V HN 0.997 nan 8.190 nan 0.000 0.502 274 M N -0.871 118.646 119.600 -0.137 0.000 2.755 274 M HA 0.712 5.192 4.480 0.000 0.000 0.276 274 M C -0.760 175.514 176.300 -0.045 0.000 1.129 274 M CA -0.359 54.901 55.300 -0.067 0.000 0.832 274 M CB 1.647 34.217 32.600 -0.049 0.000 1.700 274 M HN 0.066 nan 8.290 nan 0.000 0.518 275 G N 1.996 110.798 108.800 0.003 0.000 2.367 275 G HA2 0.772 4.732 3.960 0.000 0.000 0.314 275 G HA3 0.772 4.732 3.960 0.000 0.000 0.314 275 G C -1.202 173.737 174.900 0.063 0.000 1.130 275 G CA -0.844 44.272 45.100 0.028 0.000 0.864 275 G HN 0.729 nan 8.290 nan 0.000 0.486 276 I N 1.137 121.758 120.570 0.085 0.000 2.466 276 I HA 0.632 4.802 4.170 0.000 0.000 0.289 276 I C 0.110 176.308 176.117 0.134 0.000 1.026 276 I CA -0.724 60.648 61.300 0.121 0.000 1.078 276 I CB 2.213 40.298 38.000 0.141 0.000 1.249 276 I HN 0.620 nan 8.210 nan 0.000 0.429 277 A N 4.549 127.456 122.820 0.145 0.000 2.539 277 A HA 1.008 5.328 4.320 0.000 0.000 0.296 277 A C -1.264 176.426 177.584 0.177 0.000 1.073 277 A CA -0.496 51.635 52.037 0.156 0.000 0.700 277 A CB 1.999 21.095 19.000 0.160 0.000 1.296 277 A HN 0.864 nan 8.150 nan 0.000 0.405 278 A N 0.132 123.058 122.820 0.177 0.000 2.593 278 A HA 0.911 5.231 4.320 0.000 0.000 0.290 278 A C -1.532 176.162 177.584 0.184 0.000 1.126 278 A CA -0.426 51.721 52.037 0.184 0.000 0.695 278 A CB 1.267 20.359 19.000 0.154 0.000 1.290 278 A HN 2.088 nan 8.150 nan 0.000 0.414 279 F N 0.378 120.299 119.950 -0.048 0.000 2.596 279 F HA 0.761 5.288 4.527 0.000 0.000 0.311 279 F C -0.778 174.928 175.800 -0.157 0.000 1.116 279 F CA -0.193 57.658 58.000 -0.248 0.000 0.957 279 F CB 1.921 40.627 39.000 -0.490 0.000 1.250 279 F HN 0.791 nan 8.300 nan 0.000 0.444 280 S N 6.191 121.367 115.700 -0.873 0.000 2.582 280 S HA 0.402 4.872 4.470 0.000 0.000 0.287 280 S C -2.503 171.710 174.600 -0.646 0.000 1.146 280 S CA -0.929 56.676 58.200 -0.992 0.000 0.941 280 S CB 1.898 64.825 63.200 -0.454 0.000 1.115 280 S HN 0.441 nan 8.310 nan 0.000 0.458 281 P HA 0.021 nan 4.420 nan 0.000 0.216 281 P C -2.298 174.926 177.300 -0.127 0.000 1.153 281 P CA 0.903 63.883 63.100 -0.199 0.000 0.858 281 P CB -0.887 30.740 31.700 -0.120 0.000 0.789 282 P HA 0.041 nan 4.420 nan 0.000 0.271 282 P C -0.355 176.903 177.300 -0.071 0.000 1.233 282 P CA 0.761 63.809 63.100 -0.087 0.000 0.764 282 P CB 0.082 31.729 31.700 -0.089 0.000 0.825 283 L N 2.967 124.164 121.223 -0.044 0.000 2.344 283 L HA 0.459 4.799 4.340 0.000 0.000 0.272 283 L C 1.004 177.858 176.870 -0.025 0.000 1.035 283 L CA -1.036 53.783 54.840 -0.034 0.000 0.807 283 L CB 0.815 42.857 42.059 -0.028 0.000 1.237 283 L HN 0.331 nan 8.230 nan 0.000 0.442 284 D N -0.203 120.185 120.400 -0.019 0.000 2.414 284 D HA 0.017 4.658 4.640 0.000 0.000 0.259 284 D C 0.589 176.885 176.300 -0.008 0.000 1.269 284 D CA -0.383 53.613 54.000 -0.008 0.000 1.028 284 D CB 0.483 41.285 40.800 0.004 0.000 1.093 284 D HN 0.555 nan 8.370 nan 0.000 0.545 285 E N -1.163 119.038 120.200 0.003 0.000 2.333 285 E HA -0.128 4.222 4.350 0.000 0.000 0.198 285 E C 0.296 176.900 176.600 0.006 0.000 1.007 285 E CA 1.066 57.469 56.400 0.006 0.000 0.845 285 E CB -0.153 29.556 29.700 0.015 0.000 0.766 285 E HN 0.473 nan 8.360 nan 0.000 0.507 286 D N -0.919 119.487 120.400 0.010 0.000 2.342 286 D HA 0.128 4.768 4.640 0.000 0.000 0.221 286 D C 0.718 176.991 176.300 -0.045 0.000 1.101 286 D CA 0.478 54.487 54.000 0.016 0.000 0.837 286 D CB 0.824 41.665 40.800 0.067 0.000 0.938 286 D HN 0.222 nan 8.370 nan 0.000 0.508 287 G N 0.858 109.612 108.800 -0.077 0.000 2.136 287 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 287 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 287 G C -0.202 174.666 174.900 -0.054 0.000 0.989 287 G CA -0.486 44.538 45.100 -0.128 0.000 0.682 287 G HN 0.236 nan 8.290 nan 0.000 0.522 288 N N 0.443 119.132 118.700 -0.017 0.000 2.372 288 N HA 0.487 5.227 4.740 0.000 0.000 0.291 288 N C 0.074 175.568 175.510 -0.026 0.000 1.024 288 N CA 0.078 53.121 53.050 -0.012 0.000 0.873 288 N CB 1.717 40.201 38.487 -0.005 0.000 1.206 288 N HN 0.217 nan 8.380 nan 0.000 0.486 289 S N 1.067 116.744 115.700 -0.038 0.000 2.575 289 S HA 0.014 4.484 4.470 0.000 0.000 0.295 289 S C 1.583 176.154 174.600 -0.049 0.000 1.267 289 S CA -0.530 57.636 58.200 -0.056 0.000 1.074 289 S CB 0.211 63.364 63.200 -0.078 0.000 0.829 289 S HN 0.297 nan 8.310 nan 0.000 0.497 290 V N 7.003 126.884 119.914 -0.054 0.000 2.244 290 V HA -0.149 3.971 4.120 0.000 0.000 0.244 290 V C 2.535 178.596 176.094 -0.055 0.000 1.042 290 V CA 2.055 64.329 62.300 -0.043 0.000 1.006 290 V CB -0.651 31.148 31.823 -0.039 0.000 0.641 290 V HN 0.830 nan 8.190 nan 0.000 0.446 291 R N 0.095 120.557 120.500 -0.064 0.000 2.090 291 R HA -0.017 4.323 4.340 0.000 0.000 0.228 291 R C 2.468 178.743 176.300 -0.040 0.000 1.110 291 R CA 1.178 57.250 56.100 -0.047 0.000 0.973 291 R CB -0.839 29.434 30.300 -0.044 0.000 0.869 291 R HN 0.580 nan 8.270 nan 0.000 0.440 292 G N 1.020 109.790 108.800 -0.049 0.000 2.446 292 G HA2 -0.317 3.644 3.960 0.000 0.000 0.217 292 G HA3 -0.317 3.644 3.960 0.000 0.000 0.217 292 G C 1.280 176.199 174.900 0.033 0.000 1.168 292 G CA 0.581 45.676 45.100 -0.009 0.000 0.771 292 G HN 0.320 nan 8.290 nan 0.000 0.551 293 Q N -0.168 119.646 119.800 0.024 0.000 2.084 293 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 293 Q C 2.716 178.782 176.000 0.109 0.000 0.978 293 Q CA 1.085 56.979 55.803 0.151 0.000 0.844 293 Q CB -0.060 28.771 28.738 0.156 0.000 0.898 293 Q HN 0.266 nan 8.270 nan 0.000 0.426 294 K N 0.297 120.617 120.400 -0.134 0.000 2.097 294 K HA -0.078 4.242 4.320 0.000 0.000 0.205 294 K C 1.971 178.329 176.600 -0.402 0.000 1.050 294 K CA 1.163 57.149 56.287 -0.501 0.000 0.938 294 K CB -0.180 31.693 32.500 -1.046 0.000 0.718 294 K HN 0.325 nan 8.250 nan 0.000 0.442 295 M N 0.392 119.929 119.600 -0.104 0.000 2.132 295 M HA -0.132 4.348 4.480 0.000 0.000 0.263 295 M C 2.302 178.680 176.300 0.130 0.000 1.065 295 M CA 1.177 56.541 55.300 0.107 0.000 1.122 295 M CB -0.294 32.417 32.600 0.185 0.000 1.365 295 M HN -0.160 nan 8.290 nan 0.000 0.411 296 V N 0.442 120.449 119.914 0.156 0.000 2.307 296 V HA -0.235 3.885 4.120 0.000 0.000 0.245 296 V C 2.649 178.847 176.094 0.174 0.000 1.045 296 V CA 1.974 64.405 62.300 0.220 0.000 1.024 296 V CB -1.205 30.816 31.823 0.329 0.000 0.651 296 V HN 0.507 nan 8.190 nan 0.000 0.449 297 A N -0.489 122.397 122.820 0.111 0.000 1.908 297 A HA -0.275 4.045 4.320 0.000 0.000 0.218 297 A C 2.578 180.142 177.584 -0.034 0.000 1.181 297 A CA 2.424 54.408 52.037 -0.088 0.000 0.627 297 A CB -0.881 18.005 19.000 -0.191 0.000 0.818 297 A HN 0.504 nan 8.150 nan 0.000 0.445 298 S N -0.738 114.972 115.700 0.017 0.000 2.368 298 S HA -0.133 4.337 4.470 0.000 0.000 0.225 298 S C 1.915 176.575 174.600 0.101 0.000 1.030 298 S CA 1.712 59.980 58.200 0.113 0.000 0.999 298 S CB -0.533 62.843 63.200 0.292 0.000 0.844 298 S HN 0.307 nan 8.310 nan 0.000 0.459 299 V N 2.166 122.147 119.914 0.112 0.000 2.295 299 V HA -0.118 4.002 4.120 0.000 0.000 0.246 299 V C 2.926 179.071 176.094 0.085 0.000 1.049 299 V CA 1.784 64.147 62.300 0.104 0.000 1.024 299 V CB -1.421 30.479 31.823 0.128 0.000 0.648 299 V HN 0.627 nan 8.190 nan 0.000 0.447 300 A N 0.054 122.926 122.820 0.087 0.000 1.902 300 A HA -0.279 4.041 4.320 0.000 0.000 0.217 300 A C 2.239 179.828 177.584 0.009 0.000 1.181 300 A CA 2.381 54.471 52.037 0.088 0.000 0.623 300 A CB -0.484 18.548 19.000 0.054 0.000 0.818 300 A HN 0.492 nan 8.150 nan 0.000 0.443 301 K N -0.079 120.309 120.400 -0.020 0.000 2.057 301 K HA -0.121 4.199 4.320 0.000 0.000 0.206 301 K C 2.154 178.723 176.600 -0.051 0.000 1.050 301 K CA 1.851 58.111 56.287 -0.043 0.000 0.935 301 K CB -0.340 32.141 32.500 -0.032 0.000 0.715 301 K HN 0.612 nan 8.250 nan 0.000 0.439 302 Q N -0.221 119.564 119.800 -0.025 0.000 2.124 302 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 302 Q C 1.733 177.674 176.000 -0.098 0.000 0.977 302 Q CA 1.401 57.182 55.803 -0.038 0.000 0.850 302 Q CB -0.012 28.725 28.738 -0.002 0.000 0.901 302 Q HN 0.317 nan 8.270 nan 0.000 0.429 303 L N -1.048 120.093 121.223 -0.137 0.000 2.558 303 L HA 0.176 4.516 4.340 0.000 0.000 0.225 303 L C 1.044 177.582 176.870 -0.554 0.000 1.128 303 L CA 0.337 54.997 54.840 -0.301 0.000 0.868 303 L CB -0.005 41.910 42.059 -0.240 0.000 1.006 303 L HN 0.390 nan 8.230 nan 0.000 0.454 304 G N -0.623 107.968 108.800 -0.348 0.000 2.147 304 G HA2 -0.306 3.655 3.960 0.000 0.000 0.244 304 G HA3 -0.306 3.655 3.960 0.000 0.000 0.244 304 G C -0.267 174.457 174.900 -0.294 0.000 1.005 304 G CA -0.329 44.590 45.100 -0.302 0.000 0.713 304 G HN 0.218 nan 8.290 nan 0.000 0.515 305 Y N 0.449 120.725 120.300 -0.041 0.000 2.327 305 Y HA 0.686 5.236 4.550 0.000 0.000 0.336 305 Y C 0.592 176.452 175.900 -0.068 0.000 1.035 305 Y CA -1.784 56.288 58.100 -0.048 0.000 1.165 305 Y CB 1.576 40.015 38.460 -0.036 0.000 1.181 305 Y HN 0.230 nan 8.280 nan 0.000 0.494 306 N N 1.447 120.203 118.700 0.094 0.000 2.718 306 N HA 0.023 4.763 4.740 0.000 0.000 0.260 306 N C 0.025 175.478 175.510 -0.094 0.000 1.089 306 N CA -0.201 52.838 53.050 -0.018 0.000 1.021 306 N CB 1.490 39.978 38.487 0.002 0.000 1.618 306 N HN 0.418 nan 8.380 nan 0.000 0.554 307 V N 1.216 120.957 119.914 -0.287 0.000 3.078 307 V HA 0.108 4.228 4.120 0.000 0.000 0.265 307 V C 0.773 176.604 176.094 -0.439 0.000 1.122 307 V CA 1.262 63.320 62.300 -0.402 0.000 1.141 307 V CB -1.058 30.444 31.823 -0.534 0.000 0.735 307 V HN 0.434 nan 8.190 nan 0.000 0.498 308 F N 1.033 120.982 119.950 -0.003 0.000 2.641 308 F HA 0.479 5.006 4.527 0.000 0.000 0.302 308 F C 0.940 176.729 175.800 -0.018 0.000 1.098 308 F CA -0.705 57.287 58.000 -0.012 0.000 1.318 308 F CB -0.065 38.922 39.000 -0.023 0.000 1.035 308 F HN 0.161 nan 8.300 nan 0.000 0.551 309 K N 0.653 121.106 120.400 0.089 0.000 2.358 309 K HA 0.659 4.979 4.320 0.000 0.000 0.260 309 K C 0.108 176.727 176.600 0.032 0.000 0.956 309 K CA -0.463 55.856 56.287 0.052 0.000 0.834 309 K CB 1.122 33.638 32.500 0.027 0.000 1.102 309 K HN 0.158 nan 8.250 nan 0.000 0.431 310 G N 0.000 108.818 108.800 0.029 0.000 5.446 310 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 310 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 310 G CA 0.000 45.112 45.100 0.020 0.000 0.502 310 G HN 0.000 nan 8.290 nan 0.000 0.925